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' | 3290 | 3074 | 41 | A' | 3033 | |||
2 | A' | 3158 | 2951 | -3 | A' | 2954 | |||
3 | A' | 1553 | 1452 | -1 | A' | 1453 | |||
4 | A' | 1501 | 1402 | -6 | A' | 1408 | |||
5 | A' | 1275 | 1191 | 8 | A' | 1183 | |||
6 | A' | 1220 | 1140 | 23 | A' | 1117 | |||
7 | A' | 968 | 905 | 3 | A' | 902 | |||
8 | A' | 506 | 472 | -10 | A' | 482 | |||
9 | A" | 3279 | 3064 | 44 | A" | 3020 | |||
10 | A" | 1542 | 1440 | -1 | A" | 1441 | |||
11 | A" | 1170 | 1093 | ||||||
12 | A" | 133 | 124 | -46 | A" | 170 |
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.