Table I
Calibration Scheme
Table II
Example of Beckman IR-7 Calibration Tablea
Fiducial scale (cm−1 ) 0 1 2 3 4 5 6 7 8 9 630 — — — — 634.54 635.53 636.52 637.51 638.50 639.49 640 640.48 641.47 642.46 643.45 644.45 645.44 646.43 647.43 648.42 649.41 650 650.40 651.37 652.35 653.34 654.33 655.31 656.30 657.28 658.27 659.25 660 660.25 661.24 662.23 663.21 664.20 665.19 666.18 667.16 668.15 669.14 670 670.13 671.12 672.10 673.09 674.08 675.07 676.06 677.05 678.04 679.03 680 680.01 681.00 681.98 682.97 683.96 684.95 685.95 686.94 687.93 688.92 690 689.91 690.90 691.89 692.89 693.88 694.87 695.86 696.86 697.85 698.85 700 699.85 700.82 701.81 702.81 703.81 704.81 705.82 706.82 707.83 708.83 710 709.83 710.83 711.83 712.84 713.84 714.84 715.83 716.82 717.82 718.81 720 719.81 720.81 721.80 722.79 723.78 724.77 725.76 726.75 727.75 728.74 730 729.71 730.72 731.71 732.70 733.69 734.68 735.68 736.67 737.66 738.65 740 739.64 740.64 741.63 742.62 743.61 744.60 745.59 746.58 747.57 748.56 750 749.55 750.55 751.55 752.55 753.55 754.56 755.56 756.56 757.57 758.57 760 759.57 760.58 761.58 762.58 763.59 764.59 765.59 766.60 767.60 768.60 770 769.60 770.60 771.61 772.61 773.61 774.61 775.61 776.62 777.62 778.62 780 779.62 780.62 781.62 782.62 783.62 784.62 785.62 786.62 787.61 788.61 790 789.61 790.61 791.61 792.60 793.60 794.60 795.60 796.60 797.60 798.60 etc. Proportional Parts: 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9
0.10 0.20 0.30 0.40 0.50 0.60 0.70 0.80 0.89
a Part of first order. Vacuum corrected absolute frequencies (cm
−1 ) are in the body of the table.
Table III
First-Order Reproducibility Test (Acetylene, ν 5 fund.)
J Jones et al .a (cm−1 ) Fiducial values (cm−1 )
Meanb Max. deviation from mean P-16 691.45 691.43 ±0.03 P-15 693.80 693.89 ±0.01 P-14 696.15 696.21 ±0.02 P-13 698.55 698.67 ±0.04 P-12 700.90 701.01 ±0.02 P-11 703.25 703.38 ±0.03 P-10 705.60 705.77 ±0.03 P-9 707.95 708.10 ±0.03 P-8 710.30 710.48 ±0.00 P-7 712.65 712.81 ±0.04 P-6 715.10 715.22 ±0.02 P-5 717.35 717.53 ±0.00 P-4 719.90 720.03 ±0.05 P-3 722.05 722.31 ±0.04 P-2 724.35 724.63 ±0.03 R-1 733.85 734.08 ±0.00 R-2 736.15 736.47 ±0.02 R-3 738.55 738.88 ±0.03 R-4 740.85 741.21 ±0.04 R-5 743.25 743.56 ±0.02 R-6 745.65 746.00 +0.05 R-7 748.00 748.40 ±0.03 R-8 750.35 750.69 ±0.01 R-9 752.70 753.11 ±0.02 R-10 755.10 755.49 ±0.01 R-11 757.45 757.79 ±0.04 R-12 759.85 760.16 ±0.02 R-13 762.10 762.50 ±0.03 R-14 764.50 764.79 ±0.01 R-15 766.75 767.14 ±0.04 R-16 769.10 769.48 ±0.03 R-17 771.45 771.78 ±0.03 R-18 773.80 774.18 ±0.04 R-19 776.10 776.52 ±0.02 R-20 778.45 778.89 ±0.01 R-21 780.75 781.23 ±0.00 R-22 783.05 783.57 ±0.02 R-23 785.40 785.94 ±0.01
a Unpublished data compiled in the laboratory of R. N. Jones.
b Average of three independent experimental determinations.
Table IV
Second-Order Reproducibility Test (Methane, ν 4 fund.)
IUPAC Tablesa (cm−1 ) Fiducial values (cm−1 )
Meanb Max. deviation from mean 1265.50 1266.44 ±0.01 1267.9 1268.81 ±0.04 1271.5 1272.49 ±0.01 1275.20 1276.16 ±0.03 1281.65 1282.70 ±0.00 1287.8 1289.02 ±0.03 1292.65 1293.95 ±0.00 1297.65 1299.02 ±0.02 1311.45 1312.75 ±0.03 1316.8 1318.16 ±0.03 1322.10 1323.44 ±0.01 1327.25 1328.53 ±0.04 1332.45 1333.79 ±0.04 1336.85 1338.29 ±0.04 1337.65 1338.94 ±0.04 1341.8 1342.99 ±0.01 1342.8 1344.03 ±0.03 1347.9 1349.24 ±0.01 1353.10 1354.36 ±0.03 1355.55 1356.69 ±0.01 1358.1 1359.28 ±0.03 1366.05 1367.16 ±0.03 1368.55 1369.60 ±0.05
a Supplemented by unpublished data compiled in the laboratory of R. N. Jones.
b Average of three independent experimental determinations.
Table V
Third-Order Reproducibility Test (Carbon Monoxide)
J IUPAC Tables (cm−1 ) Fiducial values (cm−1 )
Meana Max. deviation from mean P-11 2099.09 2101.34 ±0.08 P-10 2103.27 2105.71 ±0.09 P-9 2107.43 2109.98 ±0.04 P-8 2111.55 2114.25 ±0.03 P-7 2115.63 2118.25 ±0.07 P-6 2119.68 2122.27 ±0.11 P-5 2123.70 2126.39 ±0.05 P-4 2127.69 2130.27 ±0.03 P-3 2131.64 2134.11 ±0.09 P-2 2135.55 2138.12 ±0.04 P-1 2139.43 2142.06 ±0.04 R-0 2147.09 2149.83 ±0.05 R-1 2150.86 2153.73 ±0.09 R-2 2154.60 2157.53 ±0.07 R-3 2158.30 2161.10 ±0.06 R-4 2161.97 2164.70 ±0.02 R-5 2165.60 2168.41 ±0.03 R-6 2169.20 2171.96 ±0.04 R-7 2172.76 2175.71 ±0.03 R-8 2176.29 2179.23 ±0.05 R-9 2179.77 2182.67 ±0.03 R-10 2183.23 2186.10 ±0.08 R-11 2186.64 2189.51 ±0.05 R-12 2190.02 2192.85 ±0.03 R-13 2193.36 2196.13 ±0.03 R-14 2196.66 2199.38 ±0.06 R-15 2199.93 2202.65 ±0.11
a Average of three independent experimental determinations.
Table VI
Fourth-Order Reproducibility Test (Hydrogen Cyanide)
J IUPAC Tables (cm−1 ) Fiducial Values (cm−1 )
Meana Max. deviation from mean P-21 3245.1 3249.72 ±0.10 P-20 3248.5 3253.56 ±0.12 P-19 3251.8 3257.07 ±0.09 P-18 3255.15 3260.27 ±0.09 P-17 3258.45 3263.53 ±0.09 P-16 3261.7 3266.75 ±0.23 P-15 3265.0 3269.96 ±0.20 P-14 3268.2 3273.22 ±0.12 P-13 3271.45 3276.46 ±0.18 P-12 3274.65 3279.67 ±0.21 P-11 3277.8 3282.83 ±0.15 P-10 3281.0 3286.07 ±0.19 P-9 3284.1 3289.29 ±0.11 P-8 3287.25 3292.33 ±0.13 P-7 3290.35 3295.51 ±0.07 P-6 3293.4 3298.47 ±0.13 P-5 3296.5 3301.39 ±0.25 P-4 3299.5 3304.48 ±0.08 P-3 3302.55 3307.59 ±0.15 P-2 3305.55 3310.57 ±0.07 P-1 3308.5 3313.68 ±0.04 R-O 3314.4 3319.75 ±0.17 R-1 3317.3 3322.78 ±0.12 R-2 3320.2 3325.47 ±0.09 R-3 3323.1 3328.16 ±0.08 R-4 3325.95 3330.76 ±0.24 R-5 3328.8 3333.80 ±0.18 R-6 3331.6 3336.67 ±0.25 R-7 3334.35 3339.54 ±0.12 R-8 3337.15 3342.35 ±0.11 R-9 3339.9 3345.21 ±0.15 R-10 3342.6 3347.81 ±0.09 R-11 3345.3 3350.60 ±0.06 R-12 3348.0 3353.29 ±0.01 R-13 3350.65 3355.96 ±0.04 R-14 3353.3 3358.59 ±0.19 R-15 3355.9 3361.15 ±0.05 R-16 3358.5 3363.84 ±0.10 R-17 3361.05 3366.52 ±0.06 R-18 3363.6 3369.07 ±0.25 R-19 3366.15 3371.55 ±0.11 R-20 3368.65 3374.16 ±0.04 R-21 3371.1 3376.61 ±0.07 R-22 3373.6 3379.07 ±0.03 R-23 3376.0 3381.47 ±0.11 R-24 3378.45 3383.90 ±0.10
a Average of three independent experimental determinations.
Table VII
Beckman IR-7 Reproducibility
Order Calibrant Region (cm−1 ) No. of lines measured Average max. deviation (cm−1 ) from mean Standard deviation from mean (cm−1 )a Percentage within standard deviation 1 C2 H2 691–786 38 ±0.02 ±0.02 77 2 CH4 1265–1368 23 ±0.02 ±0.02 70 3 CO 2099–2200 27 ±0.06 ±0.05 78 4 HCN 3245–3379 46 ±0.12 ±0.10 62
a Based on three independent measurements of each line.
Table VIII
First-Order Accuracy Test (Ammonia, 75 mm, 10 cm cell)
Garing et al .17 a
This work (cm−1 ) Δ (cm−1 )b Line no. Frequency (cm−1 ) 91 670.19 670.13 +0.06 108 690.16 690.18 −0.02 111 692.29 692.28 +0.01 115 700.95 700.90 +0.05 117 702.94 702.95 −0.01 122 707.04 707.06 −0.02 126 709.65 709.61 +0.04 133 712.31 712.28 +0.03 134 713.99 714.03 −0.04 136 716.23 716.27 −0.04 137 719.65 719.70 −0.05 141 723.28 723.26 +0.02 145 726.11 726.13 −0.02 151 728.57 728.58 −0.01 155 732.30 732.30 0.00 156 732.95 732.89 +0.06 157 735.14 735.09 +0.05 158 736.51 736.55 −0.04 160 737.51 737.47 +0.05 161 739.37 739.39 −0.02 162 741.62 741.61 +0.01 165 743.30 743.25 +0.05 166 743.96 743.90 +0.06 167 744.48 744.50 −0.02 170 745.41 745.35 +0.06 178 748.80 748.75 +0.05 180 749.86 749.85 +0.01 181 751.61 751.65 −0.04 182 753.59 753.62 −0.03 183 755.63 755.66 −0.03 184 756.59 756.60 −0.01 186 758.93 758.87 +0.06 188 760.69 760.73 +0.04 189 761.91 761.92 −0.01 190 762.64 762.62 +0.02 191 764.07 764.13 −0.06 193 764.82 764.75 +0.07 194 765.55 765.59 −0.04 195 766.23 766.29 −0.06 197 767.03 767.07 −0.04
a Accuracy within ±0.03 cm
−1 .
b Δ = literature value − present value.
Table IX
Second-Order Accuracy Test (Acetylene, 140 mm, 10 cm cell)
J Frequency (cm−1 )
Δ1 (cm−1 )a Δ2 (cm−1 )b Bell and Nielsen12 This work P-20 1282.3 1282.36 −0.06 +0.12 P-19 1284.6 1284.55 +0.05 +0.17 P-18 1286.8 1286.72 +0.08 +0.14 P-17 1289.0 1288.99 +0.01 +0.11 P-16 1291.2 1291.27 −0.07 +0.05 P-15 1293.5 1293.47 +0.03 +0.10 P-14 1295.8 1295.78 +0.02 +0.13 P-13 1298.0 1298.08 −0.08 +0.17 P-12 1300.3 1300.41 −0.11 +0.06 P-11 1302.7 1302.64 +0.06 +0.20 P-10 1304.9 1304.94 −0.04 +0.12 P-9 1307.2 1307.23 −0.03 +0.15 P-8 1309.5 1309.60 −0.10 +0.16 P-7 1311.8 1311.87 −0.07 +0.15 P-6 1314.2 1314.19 +0.01 +0.23 P-5 1316.4 1316.48 −0.08 +0.09 P-4 1318.7 1318.78 −0.08 +0.01 P-3 1321.1 1321.12 −0.02 +0.17 P-2 1323.5 1323.47 +0.03 +0.18 P-1 1325.8 1325.77 +0.03 +0.20 R-0 1330.6 1330.48 +0.12 +0.25 R-1 1333.0 1332.77 +0.23 +0.23 R-2 1335.3 1335.15 +0.15 +0.11 R-3 1337.7 1337.53 +0.17 +0.12 R-4 1340.1 1340.03 +0.07 +0.20 R-5 1342.4 1342.38 +0.02 +0.06 R-6 1344.9 1344.85 +0.05 +0.12 R-7 1347.1 1347.21 −0.11 −0.07 R-8 1349.7 1349.64 +0.06 +0.08 R-9 1352.1 1352.05 +0.05 +0.08 R-10 1354.4 1354.45 −0.05 −0.13 R-11 1356.9 1356.90 0.00 +0.06 R-12 1359.3 1359.33 −0.03 +0.03 R-13 1361.8 1361.74 +0.06 +0.19 R-14 1364.2 1364.20 0.00 +0.21 R-15 1366.6 1366.60 0.00 −0.02 R-16 1369.1 1369.06 +0.04 +0.20 Algebraic mean = +0.01 +0.14
a Δ
1 = Bell and Nielsen value − present value.
b Δ
2 = Bell and Nielsen value − Thompson
et al . value.
13
Table X
Third-Order Accuracy Test (Nitrous oxide, 20 mm, 10 cm cell)
J Frequency (cm−1 )
Δ(cm−1 )a Thompson and Williams15 This work P-47 2177.01 2177.16 −0.15 P-46 2178.15 2178.26 −0.11 P-45 2179.25 2179.39 −0.14 P-44 2180.36 2180.56 −0.20 P-43 2181.52 2181.52 0 P-42 2182.64 2182.58 +0.06 P-41 2183.78 2183.71 +0.07 P-40 2184.89 2184.86 +0.03 P-38 2187.11 2187.25 −0.14 P-37 2188.18 2188.34 −0.16 P-36 2189.32 2189.38 −0.06 P-35 2190.38 2190.42 −0.04 P-34 2191.44 2191.50 −0.06 P-33 2192.45 2192.53 −0.08 P-32 2193.50 2193.55 −0.05 P-31 2194.59 2194.55 +0.04 P-30 2195.66 2195.64 −0.02 P-29 2196.69 2196.65 −0.04 P-28 2197.73 2197.90 −0.17 P-25 2200.79 2200.81 −0.02 P-24 2201.76 2201.90 +0.14 P-16 2209.51 2209.57 −0.06 P-15 2210.44 2210.45 −0.01 P-14 2211.40 2211.43 −0.03 P-13 2212.30 2212.44 −0.14 P-12 2213.23 2213.44 −0.21 P-11 2214.14 2214.38 −0.24 P-10 2215.08 2215.18 −0.10 P-9 2215.93 2216.15 −0.22 P-8 2216.82 2216.92 −0.10 P-7 2217.71 2217.87 −0.16 P-6 2218.61 2218.70 −0.09 P-5 2219.49 2219.65 −0.16 P-4 2220.38 2220.41 −0.03 P-3 2221.22 2221.26 −0.04 P-2 2222.03 2222.07 −0.04 P-1 2222.90 2222.87 +0.03 R-29 2245.64 2245.75 −0.11 R-30 2246.28 2246.36 −0.08 R-32 2247.52 2247.50 +0.02 R-33 2248.10 2248.14 −0.04 R-34 2248.68 2248.70 −0.02 R-35 2249.29 2249.18 +0.11 R-36 2249.84 2249.81 +0.03 R-37 2250.44 2250.36 +0.08 R-38 2251.00 2250.91 +0.09 R-39 2251.59 2251.55 +0.04 R-40 2252.10 2252.03 +0.07 R-41 2252.65 2253.57 +0.08
a Δ = literature value − present value.
Table XI
Fourth-Order Accuracy Test (Cyclopropane, 80 mm, 10 cm cell)
J Frequency (cm−1 )
Δ(cm−1 )a Günthard et al .16 Present work P-27 3064.70 3064.53 +0.17 P-26 3066.16 3066.10 +0.06 P-25 3067.62 3067.49 +0.13 P-24 3069.04 3068.85 +0.19 P-23 3070.38 3070.36 +0.02 P-22 3071.71 3071.89 −0.18 P-21 3073.10 3073.22 −0.12 P-20 3074.49 3074.62 −0.13 P-19 3075.89 3075.94 −0.05 P-18 3077.26 3077.30 −0.04 P-17 3078.58 3078.48 +0.10 P-16 3079.90 3079.99 −0.09 P-15 3081.29 3080.92 +0.37 P-14 3082.73 3082.33 +0.40 P-13 3084.15 3083.93 +0.21 P-12 3085.57 3085.70 +0.13 P-11 3086.45 3086.47 −0.02 P-10 3087.81 3087.96 −0.15 P-9 3089.29 3089.50 −0.21 P-8 3090.78 3090.90 −0.12 P-7 3092.17 3092.22 −0.05 P-6 3093.65 3093.58 +0.07 P-5 3095.10 3095.05 +0.05 P-4 3096.47 3096.50 −0.03 R-2 3105.40 3105.35 +0.05 R-3 3106.70 3106.88 −0.18 R-4 3108.10 3108.19 −0.09 R-5 3109.47 3109.40 +0.07 R-6 3110.53 3110.60 −0.07 R-7 3111.98 3111.90 −0.01 R-8 3113.25 3113.23 +0.02 R-9 3114.59 3114.55 +0.04 R-10 3116.33 3116.27 +0.06 R-11 3117.68 3117.65 +0.03 R-12 3118.87 3118.81 +0.06 R-13 3120.17 3120.06 +0.11 R-14 3121.51 3121.33 +0.18 R-15 3122.72 3122.71 +0.01 R-16 3124.07 3123.98 +0.09 R-17 3125.38 3125.22 +0.16 R-18 3126.73 3126.57 +0.16
a Δ = literature value − present value.
Table XII
Beckman IR-7 Accuracy
Order Gas Region (cm−1 ) No. of lines measured Literature reference Average deviation from literature values (cm−1 ) Algebraic mean of deviations (cm−1 ) Standard deviation (cm−1 ) Percentage with standard deviation 1 NH3 670–767 40 17 ±0.035 +0.005 ±0.040 65 2 C2 H2 1282–1369 37 12 ±0.061 +0.01 ±0.079 81 3 N2 O 2177–2253 49 15 ±0.086 −0.05 ±0.106 73 4 cyclo-C3 H6 3064–3126 41 16 ±0.109 +0.039 ±0.140 73