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 | 2840 | 2496 | 200 | A | 2296 | |||
2 | A | 2800 | 2461 | 180 | A | 2281 | |||
3 | A | 1402 | 1232 | 183 | A | 1049 | |||
4 | A | 1064 | 935 | 154 | A | 781 | |||
5 | A | 853 | 750 | 97 | A | 653 | |||
6 | A | 566 | 498 | 61 | A | 437 | |||
7 | A | 126 | 111 | -58 | A | 169 | |||
8 | B | 2843 | 2499 | 203 | B | 2296 | |||
9 | B | 2793 | 2454 | 173 | B | 2281 | |||
10 | B | 1392 | 1224 | 171 | B | 1053 | |||
11 | B | 993 | 872 | -6 | B | 878 | |||
12 | B | 810 | 711 | 75 | B | 636 |
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.