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 | 3617 | 3507 | 56 | A1 | 3451 | |||
2 | A1 | 2590 | 2511 | 16 | A1 | 2495 | |||
3 | A1 | 1646 | 1596 | -29 | A1 | 1625 | |||
4 | A1 | 1367 | 1326 | -12 | A1 | 1337 | |||
5 | A1 | 1165 | 1130 | -95 | A1 | 1225 | |||
6 | A2 | 880 | 853 | 90 | A2 | 763 | estimated from perturbation in nu4 | ||
7 | B1 | 1013 | 982 | -23 | B1 | 1005 | |||
8 | B1 | 552 | 535 | -135 | B1 | 670 | estimated from perturbation in nu4 | ||
9 | B2 | 3719 | 3607 | 73 | B2 | 3534 | |||
10 | B2 | 2668 | 2587 | 23 | B2 | 2564 | |||
11 | B2 | 1143 | 1109 | -22 | B2 | 1131 | |||
12 | B2 | 737 | 715 | 120 | B2 | 595 | estimated from perturbation in nu4 |
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.