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' | 3235 | 3074 | 41 | A' | 3033 | |||
2 | A' | 3103 | 2948 | -6 | A' | 2954 | |||
3 | A' | 1561 | 1483 | 30 | A' | 1453 | |||
4 | A' | 1499 | 1425 | 17 | A' | 1408 | |||
5 | A' | 1302 | 1237 | 54 | A' | 1183 | |||
6 | A' | 1181 | 1122 | 5 | A' | 1117 | |||
7 | A' | 873 | 829 | -73 | A' | 902 | |||
8 | A' | 468 | 445 | -37 | A' | 482 | |||
9 | A" | 3215 | 3055 | 35 | A" | 3020 | |||
10 | A" | 1547 | 1470 | 29 | A" | 1441 | |||
11 | A" | 1151 | 1094 | ||||||
12 | A" | 122 | 116 | -54 | 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.