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 | 3186 | 3057 | 56 | A | 3001 | 11 | ||
2 | A | 3103 | 2978 | 23 | A | 2955 | |||
3 | A | 3041 | 2918 | 87 | A | 2831 | 2 | ||
4 | A | 1719 | 1649 | -104 | A | 1753 | 3 | ||
5 | A | 1513 | 1452 | 35 | A | 1417 | 4 | ||
6 | A | 1447 | 1389 | 11 | A | 1378 | 5 | ||
7 | A | 1313 | 1260 | 17 | A | 1243 | 6 | ||
8 | A | 1208 | 1159 | -4 | A | 1163 | 12 | ||
9 | A | 1073 | 1030 | -6 | A | 1036 | 7 | ||
10 | A | 1025 | 983 | -37 | A | 1020 | 13 | ||
11 | A | 833 | 799 | -7 | A | 806 | 14 | ||
12 | A | 689 | 661 | -81 | A | 742 | 8 | ||
13 | A | 453 | 435 | -29 | A | 464 | 9 | ||
14 | A | 283 | 272 | -20 | A | 292 | 10 | ||
15 | A | 67 | 64 | 37 | 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.