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 | 3108 | 3091 | 56 | A1 | 3035 | |||
2 | A1 | 1635 | 1626 | -1 | A1 | 1627 | |||
3 | A1 | 1424 | 1416 | 16 | A1 | 1400 | |||
4 | A1 | 509 | 506 | -97 | A1 | 603 | |||
5 | A1 | 253 | 252 | -47 | A1 | 299 | |||
6 | A2 | 677 | 673 | -13 | A2 | 686 | |||
7 | B1 | 898 | 893 | 18 | B1 | 875 | |||
8 | B1 | 413 | 411 | -49 | B1 | 460 | |||
9 | B2 | 3195 | 3177 | 47 | B2 | 3130 | |||
10 | B2 | 1082 | 1077 | -18 | B2 | 1095 | |||
11 | B2 | 659 | 656 | -144 | B2 | 800 | |||
12 | B2 | 353 | 351 | -21 | B2 | 372 |
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.