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' | 3310 | 3141 | ||||||
2 | A' | 3221 | 3058 | ||||||
3 | A' | 3206 | 3043 | ||||||
4 | A' | 1696 | 1610 | ||||||
5 | A' | 1537 | 1459 | ||||||
6 | A' | 1446 | 1373 | ||||||
7 | A' | 1307 | 1241 | ||||||
8 | A' | 1169 | 1110 | ||||||
9 | A' | 913 | 866 | ||||||
10 | A' | 615 | 583 | ||||||
11 | A' | 348 | 331 | -159 | A' | 490 | +-50 | ||
12 | A" | 1018 | 966 | ||||||
13 | A" | 996 | 945 | ||||||
14 | A" | 688 | 653 | ||||||
15 | A" | 179 | 170 | 20 | A" | 150 | +-20 |
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.