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 | 2958 | 2910 | 1 | A1 | 2909 | |||
2 | A1 | 1379 | 1357 | -24 | A1 | 1381 | |||
3 | A1 | 756 | 744 | 11 | A1 | 733 | |||
4 | A2 | 267 | 262 | 64 | A2 | 198 | |||
5 | E | 3035 | 2986 | 31 | E | 2955 | |||
6 | E | 1434 | 1410 | -41 | E | 1451 | |||
7 | E | 1056 | 1038 | 39 | E | 999 | |||
8 | E | 338 | 333 | -2 | E | 335 | |||
9 | T1 | 3034 | 2985 | 10 | T1 | 2975 | |||
10 | T1 | 1423 | 1400 | -61 | T1 | 1461 | |||
11 | T1 | 931 | 916 | -16 | T1 | 932 | |||
12 | T1 | 339 | 334 | 131 | T1 | 203 | |||
13 | T2 | 3036 | 2987 | 28 | T2 | 2959 | |||
14 | T2 | 2953 | 2905 | 29 | T2 | 2876 | |||
15 | T2 | 1472 | 1448 | -27 | T2 | 1475 | |||
16 | T2 | 1340 | 1319 | -53 | T2 | 1372 | |||
17 | T2 | 1262 | 1242 | -14 | T2 | 1256 | |||
18 | T2 | 944 | 929 | 4 | T2 | 925 | |||
19 | T2 | 417 | 410 | -8 | T2 | 418 |
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.