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' | 3205 | 3053 | 20 | A' | 3033 | |||
2 | A' | 3082 | 2936 | -18 | A' | 2954 | |||
3 | A' | 1493 | 1422 | -31 | A' | 1453 | |||
4 | A' | 1457 | 1388 | -20 | A' | 1408 | |||
5 | A' | 1284 | 1223 | 40 | A' | 1183 | |||
6 | A' | 1200 | 1143 | 26 | A' | 1117 | |||
7 | A' | 962 | 917 | 15 | A' | 902 | |||
8 | A' | 509 | 485 | 3 | A' | 482 | |||
9 | A" | 3187 | 3036 | 16 | A" | 3020 | |||
10 | A" | 1482 | 1412 | -29 | A" | 1441 | |||
11 | A" | 1131 | 1077 | ||||||
12 | A" | 116 | 111 | -59 | 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.