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' | 3175 | 3046 | 13 | A' | 3033 | |||
2 | A' | 3060 | 2936 | -18 | A' | 2954 | |||
3 | A' | 1544 | 1481 | 28 | A' | 1453 | |||
4 | A' | 1485 | 1425 | 17 | A' | 1408 | |||
5 | A' | 1226 | 1176 | -7 | A' | 1183 | |||
6 | A' | 1174 | 1127 | 10 | A' | 1117 | |||
7 | A' | 900 | 864 | -38 | A' | 902 | |||
8 | A' | 470 | 451 | -31 | A' | 482 | |||
9 | A" | 3158 | 3030 | 10 | A" | 3020 | |||
10 | A" | 1528 | 1466 | 25 | A" | 1441 | |||
11 | A" | 1153 | 1107 | ||||||
12 | A" | 139 | 134 | -36 | 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.