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 | 3105 | 3044 | 43 | A | 3001 | 11 | ||
2 | A | 3028 | 2969 | 14 | A | 2955 | |||
3 | A | 2871 | 2815 | -16 | A | 2831 | 2 | ||
4 | A | 1784 | 1749 | -4 | A | 1753 | 3 | ||
5 | A | 1436 | 1408 | -9 | A | 1417 | 4 | ||
6 | A | 1390 | 1363 | -15 | A | 1378 | 5 | ||
7 | A | 1258 | 1234 | -9 | A | 1243 | 6 | ||
8 | A | 1174 | 1151 | -12 | A | 1163 | 12 | ||
9 | A | 1012 | 993 | -43 | A | 1036 | 7 | ||
10 | A | 1008 | 988 | -32 | A | 1020 | 13 | ||
11 | A | 757 | 742 | -64 | A | 806 | 14 | ||
12 | A | 672 | 659 | -83 | A | 742 | 8 | ||
13 | A | 441 | 432 | -32 | A | 464 | 9 | ||
14 | A | 266 | 261 | -31 | A | 292 | 10 | ||
15 | A | 29 | 28 | 1 | A | 27 | 15 |
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.