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' | 3142 | 3089 | 44 | A' | 3045 | |||
2 | A' | 3018 | 2967 | -2 | A' | 2969 | |||
3 | A' | 2997 | 2946 | 3 | A' | 2943 | |||
4 | A' | 1683 | 1654 | -100 | A' | 1754 | |||
5 | A' | 1530 | 1504 | 50 | A' | 1454 | |||
6 | A' | 1446 | 1422 | -23 | A' | 1445 | |||
7 | A' | 1362 | 1339 | -32 | A' | 1371 | |||
8 | A' | 1152 | 1132 | -75 | A' | 1207 | |||
9 | A' | 1093 | 1074 | -92 | A' | 1166 | |||
10 | A' | 854 | 839 | -86 | A' | 925 | |||
11 | A' | 728 | 716 | -51 | A' | 767 | |||
12 | A' | 281 | 276 | -42 | A' | 318 | |||
13 | A" | 3091 | 3038 | 26 | A" | 3012 | |||
14 | A" | 1516 | 1490 | 47 | A" | 1443 | |||
15 | A" | 1130 | 1111 | -57 | A" | 1168 | |||
16 | A" | 1001 | 984 | -48 | A" | 1032 | |||
17 | A" | 336 | 331 | -1 | A" | 332 | |||
18 | A" | 49 | 48 | -82 | A" | 130 |
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.