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' | 3723 | 3568 | 11 | A' | 3557 | |||
2 | A' | 1278 | 1225 | -82 | A' | 1307 | |||
3 | A' | 1167 | 1118 | -62 | A' | 1180 | |||
4 | A' | 996 | 954 | -84 | A' | 1038 | |||
5 | A' | 709 | 679 | -32 | A' | 711 | |||
6 | A' | 524 | 502 | -67 | A' | 569 | |||
7 | A' | 509 | 488 | -60 | A' | 548 | |||
8 | A' | 371 | 356 | -49 | A' | 405 | |||
9 | A" | 1206 | 1156 | -86 | A" | 1242 | |||
10 | A" | 527 | 505 | -71 | A" | 576 | |||
11 | A" | 381 | 365 | -43 | A" | 408 | |||
12 | A" | 153 | 147 | -44 | 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.