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 | 3170 | 3032 | 31 | A | 3001 | 11 | ||
2 | A | 3098 | 2963 | 8 | A | 2955 | |||
3 | A | 2998 | 2868 | 37 | A | 2831 | 2 | ||
4 | A | 1716 | 1642 | -111 | A | 1753 | 3 | ||
5 | A | 1535 | 1468 | 51 | A | 1417 | 4 | ||
6 | A | 1461 | 1398 | 20 | A | 1378 | 5 | ||
7 | A | 1326 | 1269 | 26 | A | 1243 | 6 | ||
8 | A | 1232 | 1178 | 15 | A | 1163 | 12 | ||
9 | A | 1047 | 1001 | -35 | A | 1036 | 7 | ||
10 | A | 1021 | 977 | -43 | A | 1020 | 13 | ||
11 | A | 825 | 789 | -17 | A | 806 | 14 | ||
12 | A | 718 | 686 | -56 | A | 742 | 8 | ||
13 | A | 453 | 433 | -31 | A | 464 | 9 | ||
14 | A | 296 | 283 | -9 | A | 292 | 10 | ||
15 | A | 76 | 73 | 46 | 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.