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' | 3550 | 3530 | -27 | A' | 3557 | |||
2 | A' | 1195 | 1188 | -119 | A' | 1307 | |||
3 | A' | 1081 | 1075 | -105 | A' | 1180 | |||
4 | A' | 920 | 914 | -124 | A' | 1038 | |||
5 | A' | 629 | 625 | -86 | A' | 711 | |||
6 | A' | 474 | 471 | -98 | A' | 569 | |||
7 | A' | 452 | 450 | -98 | A' | 548 | |||
8 | A' | 331 | 329 | -76 | A' | 405 | |||
9 | A" | 1124 | 1118 | -124 | A" | 1242 | |||
10 | A" | 476 | 474 | -102 | A" | 576 | |||
11 | A" | 337 | 335 | -73 | A" | 408 | |||
12 | A" | 133 | 132 | -59 | A" | 191 |
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.