Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A1 | 3182 | 3182 | 79 | A1 | 3103 | |||
2 | A1 | 3145 | 3145 | 64 | A1 | 3081 | |||
3 | A1 | 3126 | 3126 | 131 | A1 | 2995 | |||
4 | A1 | 1579 | 1579 | 23 | A1 | 1556 | |||
5 | A1 | 1386 | 1386 | 10 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1180 | 1180 | -187 | A1 | 1367 | |||
7 | A1 | 1094 | 1094 | -69 | A1 | 1163 | |||
8 | A1 | 970 | 970 | -120 | A1 | 1090 | |||
9 | A1 | 887 | 887 | -85 | A1 | 972 | |||
10 | A1 | 751 | 751 | -245 | A1 | 996 | |||
11 | A1 | 656 | 656 | 0 | A1 | 656 | |||
12 | A2 | 1085 | 1085 | -9 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 879 | 879 | -31 | A2 | 910 | |||
14 | A2 | 837 | 837 | 37 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 764 | 764 | -10 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 533 | 533 | -3 | A2 | 536 | |||
17 | B1 | 3119 | 3119 | 33 | B1 | 3086 | |||
18 | B1 | 1095 | 1095 | -6 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 961 | 961 | 200 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 739 | 739 | -3 | B1 | 742 | |||
21 | B1 | 602 | 602 | -26 | B1 | 628 | |||
22 | B1 | 499 | 499 | -1 | B1 | 500 | |||
23 | B2 | 3157 | 3157 | 72 | B2 | 3085 | |||
24 | B2 | 3132 | 3132 | 61 | B2 | 3071 | |||
25 | B2 | 1309 | 1309 | -6 | B2 | 1315 | |||
26 | B2 | 1243 | 1243 | 2 | B2 | 1241 | |||
27 | B2 | 1186 | 1186 | 2 | B2 | 1184 | |||
28 | B2 | 962 | 962 | -13 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 848 | 848 | -2 | B2 | 850 | |||
30 | B2 | 811 | 811 | -1 | B2 | 812 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.