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' | 3174 | 3060 | 27 | A' | 3033 | |||
2 | A' | 3063 | 2953 | -1 | A' | 2954 | |||
3 | A' | 1487 | 1434 | -19 | A' | 1453 | |||
4 | A' | 1445 | 1393 | -15 | A' | 1408 | |||
5 | A' | 1219 | 1176 | -7 | A' | 1183 | |||
6 | A' | 1155 | 1114 | -3 | A' | 1117 | |||
7 | A' | 917 | 884 | -18 | A' | 902 | |||
8 | A' | 491 | 473 | -9 | A' | 482 | |||
9 | A" | 3161 | 3048 | 28 | A" | 3020 | |||
10 | A" | 1475 | 1423 | -18 | A" | 1441 | |||
11 | A" | 1128 | 1087 | ||||||
12 | A" | 133 | 128 | -42 | A" | 170 |
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.