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 | 3057 | 30 | A' | 3027 | |||
2 | A' | 3090 | 2946 | -2 | A' | 2948 | |||
3 | A' | 1861 | 1775 | -43 | A' | 1818 | |||
4 | A' | 1503 | 1433 | 18 | A' | 1415 | |||
5 | A' | 1440 | 1373 | 5 | A' | 1368 | |||
6 | A' | 1141 | 1089 | -19 | A' | 1108 | |||
7 | A' | 987 | 941 | -15 | A' | 956 | |||
8 | A' | 581 | 554 | -50 | A' | 604 | |||
9 | A' | 416 | 397 | -48 | A' | 445 | |||
10 | A' | 333 | 318 | -30 | A' | 348 | |||
11 | A" | 3178 | 3031 | 41 | A" | 2990 | |||
12 | A" | 1501 | 1432 | 1 | A" | 1431 | |||
13 | A" | 1078 | 1028 | -4 | A" | 1032 | |||
14 | A" | 510 | 487 | -31 | A" | 518 | |||
15 | A" | 136 | 130 | -36 | A" | 166 |
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.