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' | 3755 | 3573 | 92 | A' | 3481 | |||
2 | A' | 3604 | 3429 | 109 | A' | 3320 | |||
3 | A' | 3137 | 2985 | -5 | A' | 2990 | |||
4 | A' | 1638 | 1558 | -54 | A' | 1612 | |||
5 | A' | 1480 | 1408 | -35 | A' | 1443 | |||
6 | A' | 1322 | 1258 | -67 | A' | 1325 | |||
7 | A' | 1151 | 1095 | -30 | A' | 1125 | |||
8 | A' | 914 | 869 | 26 | A' | 843 | |||
9 | A' | 437 | 416 | -23 | A' | 439 | |||
10 | A" | 968 | 921 | -64 | A" | 985 | |||
11 | A" | 631 | 600 | -70 | A" | 670 | |||
12 | A" | 291 | 277 | -116 | 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.