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 | 3190 | 3039 | 38 | A | 3001 | 11 | ||
2 | A | 3116 | 2968 | 13 | A | 2955 | |||
3 | A | 2985 | 2843 | 12 | A | 2831 | 2 | ||
4 | A | 1863 | 1774 | 21 | A | 1753 | 3 | ||
5 | A | 1446 | 1378 | -39 | A | 1417 | 4 | ||
6 | A | 1411 | 1344 | -34 | A | 1378 | 5 | ||
7 | A | 1292 | 1231 | -12 | A | 1243 | 6 | ||
8 | A | 1209 | 1152 | -11 | A | 1163 | 12 | ||
9 | A | 1052 | 1002 | -34 | A | 1036 | 7 | ||
10 | A | 1044 | 995 | -25 | A | 1020 | 13 | ||
11 | A | 824 | 785 | -21 | A | 806 | 14 | ||
12 | A | 698 | 664 | -78 | A | 742 | 8 | ||
13 | A | 466 | 444 | -20 | A | 464 | 9 | ||
14 | A | 274 | 261 | -31 | A | 292 | 10 | ||
15 | A | 56 | 54 | 27 | 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.