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' | 3275 | 3128 | ||||||
2 | A' | 3187 | 3044 | ||||||
3 | A' | 3168 | 3026 | ||||||
4 | A' | 1717 | 1640 | ||||||
5 | A' | 1659 | 1585 | ||||||
6 | A' | 1424 | 1360 | ||||||
7 | A' | 1295 | 1237 | ||||||
8 | A' | 1160 | 1108 | ||||||
9 | A' | 905 | 865 | ||||||
10 | A' | 623 | 595 | ||||||
11 | A' | 356 | 340 | -150 | A' | 490 | +-50 | ||
12 | A" | 1033 | 986 | ||||||
13 | A" | 1014 | 969 | ||||||
14 | A" | 693 | 662 | ||||||
15 | A" | 171 | 164 | 14 | A" | 150 | +-20 |
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.