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 | 3104 | 3011 | ||||||
2 | A1 | 3016 | 2926 | 35 | A1 | 2891 | |||
3 | A1 | 1454 | 1411 | -10 | A1 | 1421 | |||
4 | A1 | 1312 | 1273 | -31 | A1 | 1304 | |||
5 | A1 | 961 | 932 | -14 | A1 | 946 | |||
6 | A1 | 634 | 615 | -35 | A1 | 650 | |||
7 | A1 | 295 | 286 | -13 | A1 | 299 | |||
8 | A2 | 3116 | 3023 | A2 | |||||
9 | A2 | 1429 | 1386 | -35 | A2 | 1421 | |||
10 | A2 | 779 | 756 | A2 | |||||
11 | A2 | 176 | 171 | A2 | |||||
12 | E | 3117 | 3023 | 57 | E | 2966 | |||
13 | E | 3104 | 3011 | 59 | E | 2952 | |||
14 | E | 3017 | 2927 | 36 | E | 2891 | |||
15 | E | 1445 | 1402 | -19 | E | 1421 | |||
16 | E | 1434 | 1391 | -30 | E | 1421 | |||
17 | E | 1285 | 1247 | -45 | E | 1292 | |||
18 | E | 944 | 916 | -30 | E | 946 | |||
19 | E | 827 | 802 | -129 | E | 931 | |||
20 | E | 689 | 669 | -35 | E | 704 | |||
21 | E | 248 | 241 | E | |||||
22 | E | 204 | 198 | -61 | E | 259 |
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.