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' | 3462 | 3090 | 57 | A' | 3033 | |||
2 | A' | 3265 | 2914 | -40 | A' | 2954 | |||
3 | A' | 1637 | 1461 | 8 | A' | 1453 | |||
4 | A' | 1535 | 1370 | -38 | A' | 1408 | |||
5 | A' | 1294 | 1155 | -28 | A' | 1183 | |||
6 | A' | 1192 | 1064 | -53 | A' | 1117 | |||
7 | A' | 970 | 866 | -36 | A' | 902 | |||
8 | A' | 461 | 412 | -70 | A' | 482 | |||
9 | A" | 3440 | 3070 | 50 | A" | 3020 | |||
10 | A" | 1628 | 1453 | 12 | A" | 1441 | |||
11 | A" | 1118 | 997 | ||||||
12 | A" | 119 | 106 | -64 | 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.