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 | 3209 | 3101 | 31 | A1 | 3070 | |||
2 | A1 | 1703 | 1646 | -82 | A1 | 1728 | |||
3 | A1 | 1429 | 1381 | 21 | A1 | 1360 | |||
4 | A1 | 822 | 794 | -132 | A1 | 926 | |||
5 | A1 | 472 | 456 | -94 | A1 | 550 | |||
6 | A2 | 704 | 680 | -34 | A2 | 714 | |||
7 | B1 | 775 | 749 | -54 | B1 | 803 | B1 & B2 switched in 1974sve/kov | ||
8 | B1 | 494 | 477 | -134 | B1 | 611 | |||
9 | B2 | 3331 | 3219 | 65 | B2 | 3154 | |||
10 | B2 | 1208 | 1167 | -135 | B2 | 1302 | |||
11 | B2 | 925 | 894 | -61 | B2 | 955 | |||
12 | B2 | 394 | 380 | -58 | B2 | 438 |
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.