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 | 3261 | 3139 | 36 | A1 | 3103 | |||
2 | A1 | 3253 | 3131 | 50 | A1 | 3081 | |||
3 | A1 | 3209 | 3089 | 94 | A1 | 2995 | |||
4 | A1 | 1591 | 1531 | -25 | A1 | 1556 | |||
5 | A1 | 1406 | 1353 | -23 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1195 | 1150 | -217 | A1 | 1367 | |||
7 | A1 | 1115 | 1073 | -90 | A1 | 1163 | |||
8 | A1 | 991 | 954 | -136 | A1 | 1090 | |||
9 | A1 | 906 | 872 | -100 | A1 | 972 | |||
10 | A1 | 773 | 744 | -252 | A1 | 996 | |||
11 | A1 | 684 | 658 | 2 | A1 | 656 | |||
12 | A2 | 1128 | 1086 | -8 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 897 | 863 | -47 | A2 | 910 | |||
14 | A2 | 859 | 827 | 27 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 778 | 749 | -25 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 536 | 516 | -20 | A2 | 536 | |||
17 | B1 | 3236 | 3114 | 28 | B1 | 3086 | |||
18 | B1 | 1128 | 1086 | -15 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 998 | 960 | 199 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 749 | 721 | -21 | B1 | 742 | |||
21 | B1 | 614 | 591 | -37 | B1 | 628 | |||
22 | B1 | 507 | 488 | -12 | B1 | 500 | |||
23 | B2 | 3236 | 3115 | 30 | B2 | 3085 | |||
24 | B2 | 3209 | 3089 | 18 | B2 | 3071 | |||
25 | B2 | 1347 | 1297 | -18 | B2 | 1315 | |||
26 | B2 | 1279 | 1231 | -10 | B2 | 1241 | |||
27 | B2 | 1224 | 1178 | -6 | B2 | 1184 | |||
28 | B2 | 993 | 955 | -20 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 862 | 830 | -20 | B2 | 850 | |||
30 | B2 | 823 | 792 | -20 | 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.