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 | A1 | 3394 | 3359 | 36 | A1 | 3322 | |||
2 | A1 | 3075 | 3043 | ||||||
3 | A1 | 1979 | 1958 | ||||||
4 | A1 | 1417 | 1402 | ||||||
5 | A1 | 1085 | 1074 | ||||||
6 | B1 | 646 | 639 | -48 | B1 | 687 | |||
7 | B1 | 399 | 395 | -95 | B1 | 490 | |||
8 | B1 | 297 | 294 | ||||||
9 | B2 | 3162 | 3129 | ||||||
10 | B2 | 1003 | 993 | ||||||
11 | B2 | 545 | 539 | ||||||
12 | B2 | 329 | 326 |
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.