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 | A | 3703 | 3643 | -32 | A | 3675 | |||
2 | A | 3151 | 3099 | -3 | A | 3102 | |||
3 | A | 3074 | 3024 | 2 | A | 3022 | |||
4 | A | 3057 | 3007 | 12 | A | 2995 | |||
5 | A | 2903 | 2856 | -78 | A | 2934 | |||
6 | A | 2869 | 2822 | -44 | A | 2866 | |||
7 | A | 1705 | 1677 | 23 | A | 1654 | |||
8 | A | 1448 | 1425 | -28 | A | 1453 | |||
9 | A | 1424 | 1400 | -13 | A | 1414 | |||
10 | A | 1369 | 1346 | -37 | A | 1384 | |||
11 | A | 1260 | 1239 | -81 | A | 1320 | |||
12 | A | 1241 | 1221 | -72 | A | 1293 | |||
13 | A | 1198 | 1179 | -12 | A | 1191 | |||
14 | A | 1134 | 1115 | -16 | A | 1132 | |||
15 | A | 1093 | 1075 | -35 | A | 1110 | |||
16 | A | 990 | 974 | -63 | A | 1038 | |||
17 | A | 937 | 922 | -73 | A | 995 | |||
18 | A | 906 | 891 | -28 | A | 919 | |||
19 | A | 895 | 881 | -4 | A | 885 | |||
20 | A | 638 | 628 | 22 | A | 606 | |||
21 | A | 449 | 442 | ||||||
22 | A | 315 | 310 | -67 | A | 377 | |||
23 | A | 270 | 265 | -12 | A | 277 | |||
24 | A | 122 | 120 | -68 | A | 188 |
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.