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' | 3737 | 3576 | 95 | A' | 3481 | |||
2 | A' | 3603 | 3448 | 128 | A' | 3320 | |||
3 | A' | 3131 | 2996 | 6 | A' | 2990 | |||
4 | A' | 1654 | 1583 | -29 | A' | 1612 | |||
5 | A' | 1474 | 1411 | -32 | A' | 1443 | |||
6 | A' | 1318 | 1261 | -64 | A' | 1325 | |||
7 | A' | 1140 | 1091 | -34 | A' | 1125 | |||
8 | A' | 886 | 848 | 5 | A' | 843 | |||
9 | A' | 428 | 410 | -29 | A' | 439 | |||
10 | A" | 979 | 937 | -48 | A" | 985 | |||
11 | A" | 632 | 605 | -65 | A" | 670 | |||
12 | A" | 305 | 292 | -101 | A" | 393 |
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.