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 | 3188 | 3053 | 52 | A | 3001 | 11 | ||
2 | A | 3101 | 2970 | 15 | A | 2955 | |||
3 | A | 2949 | 2824 | -7 | A | 2831 | 2 | ||
4 | A | 1876 | 1796 | 43 | A | 1753 | 3 | ||
5 | A | 1442 | 1381 | -36 | A | 1417 | 4 | ||
6 | A | 1406 | 1347 | -31 | A | 1378 | 5 | ||
7 | A | 1256 | 1203 | -40 | A | 1243 | 6 | ||
8 | A | 1182 | 1132 | -31 | A | 1163 | 12 | ||
9 | A | 1057 | 1012 | -24 | A | 1036 | 7 | ||
10 | A | 1030 | 987 | -33 | A | 1020 | 13 | ||
11 | A | 826 | 791 | -15 | A | 806 | 14 | ||
12 | A | 703 | 673 | -69 | A | 742 | 8 | ||
13 | A | 461 | 442 | -22 | A | 464 | 9 | ||
14 | A | 273 | 262 | -30 | A | 292 | 10 | ||
15 | A | 58 | 55 | 28 | 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.