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' | 3094 | 3069 | 36 | A' | 3033 | |||
2 | A' | 2993 | 2968 | 14 | A' | 2954 | |||
3 | A' | 1467 | 1455 | 2 | A' | 1453 | |||
4 | A' | 1408 | 1397 | -11 | A' | 1408 | |||
5 | A' | 1166 | 1157 | -26 | A' | 1183 | |||
6 | A' | 1071 | 1062 | -55 | A' | 1117 | |||
7 | A' | 843 | 836 | -66 | A' | 902 | |||
8 | A' | 468 | 464 | -18 | A' | 482 | |||
9 | A" | 3084 | 3059 | 39 | A" | 3020 | |||
10 | A" | 1456 | 1444 | 3 | A" | 1441 | |||
11 | A" | 1089 | 1080 | ||||||
12 | A" | 132 | 131 | -39 | 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.