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' | 3695 | 3547 | -16 | A' | 3564 | |||
2 | A' | 3560 | 3417 | -22 | A' | 3439 | |||
3 | A' | 2974 | 2854 | 1 | A' | 2854 | |||
4 | A' | 1793 | 1721 | -33 | A' | 1754 | |||
5 | A' | 1676 | 1609 | 32 | A' | 1577 | |||
6 | A' | 1453 | 1395 | 5 | A' | 1390 | |||
7 | A' | 1293 | 1242 | -17 | A' | 1258 | |||
8 | A' | 1080 | 1037 | -9 | A' | 1046 | |||
9 | A' | 573 | 550 | -31 | A' | 581 | |||
10 | A" | 1094 | 1050 | 29 | A" | 1021 | |||
11 | A" | 691 | 663 | 60 | A" | 603 | |||
12 | A" | 522 | 502 | 213 | A" | 289 |
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.