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' | 3176 | 3056 | 29 | A' | 3027 | |||
2 | A' | 3072 | 2955 | 7 | A' | 2948 | |||
3 | A' | 1842 | 1772 | -46 | A' | 1818 | |||
4 | A' | 1507 | 1450 | 35 | A' | 1415 | |||
5 | A' | 1443 | 1388 | 20 | A' | 1368 | |||
6 | A' | 1138 | 1095 | -13 | A' | 1108 | |||
7 | A' | 971 | 934 | -22 | A' | 956 | |||
8 | A' | 569 | 548 | -56 | A' | 604 | |||
9 | A' | 398 | 383 | -62 | A' | 445 | |||
10 | A' | 332 | 319 | -29 | A' | 348 | |||
11 | A" | 3152 | 3032 | 42 | A" | 2990 | |||
12 | A" | 1505 | 1448 | 17 | A" | 1431 | |||
13 | A" | 1083 | 1042 | 10 | A" | 1032 | |||
14 | A" | 504 | 484 | -34 | A" | 518 | |||
15 | A" | 136 | 131 | -35 | 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.