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' | 3795 | 3569 | 88 | A' | 3481 | |||
2 | A' | 3649 | 3431 | 111 | A' | 3320 | |||
3 | A' | 3167 | 2978 | -12 | A' | 2990 | |||
4 | A' | 1660 | 1561 | -51 | A' | 1612 | |||
5 | A' | 1507 | 1417 | -26 | A' | 1443 | |||
6 | A' | 1338 | 1259 | -66 | A' | 1325 | |||
7 | A' | 1161 | 1091 | -34 | A' | 1125 | |||
8 | A' | 922 | 867 | 24 | A' | 843 | |||
9 | A' | 442 | 415 | -24 | A' | 439 | |||
10 | A" | 986 | 927 | -58 | A" | 985 | |||
11 | A" | 633 | 595 | -75 | A" | 670 | |||
12 | A" | 217 | 204 | -189 | 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.