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 | 3050 | 17 | A' | 3033 | |||
2 | A' | 3087 | 2937 | -17 | A' | 2954 | |||
3 | A' | 1501 | 1429 | -24 | A' | 1453 | |||
4 | A' | 1458 | 1388 | -20 | A' | 1408 | |||
5 | A' | 1262 | 1201 | 18 | A' | 1183 | |||
6 | A' | 1196 | 1138 | 21 | A' | 1117 | |||
7 | A' | 963 | 916 | 14 | A' | 902 | |||
8 | A' | 500 | 476 | -6 | A' | 482 | |||
9 | A" | 3190 | 3035 | 15 | A" | 3020 | |||
10 | A" | 1489 | 1417 | -24 | A" | 1441 | |||
11 | A" | 1140 | 1085 | ||||||
12 | A" | 135 | 128 | -42 | 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.