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' | 3158 | 3094 | 58 | A' | 3037 | |||
2 | A' | 2995 | 2935 | -16 | A' | 2950 | |||
3 | A' | 1551 | 1519 | -94 | A' | 1613 | |||
4 | A' | 1456 | 1427 | -27 | A' | 1454 | |||
5 | A' | 1393 | 1365 | -43 | A' | 1408 | |||
6 | A' | 1118 | 1096 | -143 | A' | 1239 | |||
7 | A' | 958 | 938 | -53 | A' | 991 | |||
8 | A' | 813 | 797 | -41 | A' | 838 | |||
9 | A' | 559 | 548 | -80 | A' | 627 | |||
10 | A' | 322 | 316 | -30 | A' | 346 | |||
11 | A" | 3078 | 3016 | 25 | A" | 2991 | |||
12 | A" | 1438 | 1408 | -30 | A" | 1438 | |||
13 | A" | 1110 | 1087 | -55 | A" | 1143 | |||
14 | A" | 385 | 377 | A" | |||||
15 | A" | 89 | 87 | -99 | A" | 186 |
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.