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' | 3181 | 3017 | -20 | A' | 3037 | |||
2 | A' | 3087 | 2927 | -23 | A' | 2950 | |||
3 | A' | 1817 | 1723 | 109 | A' | 1613 | |||
4 | A' | 1539 | 1460 | 5 | A' | 1454 | |||
5 | A' | 1484 | 1407 | -1 | A' | 1408 | |||
6 | A' | 1227 | 1164 | -75 | A' | 1239 | |||
7 | A' | 1112 | 1054 | 63 | A' | 991 | |||
8 | A' | 908 | 861 | 23 | A' | 838 | |||
9 | A' | 637 | 604 | -23 | A' | 627 | |||
10 | A' | 383 | 363 | 17 | A' | 346 | |||
11 | A" | 3181 | 3017 | 26 | A" | 2991 | |||
12 | A" | 1515 | 1437 | -1 | A" | 1438 | |||
13 | A" | 1187 | 1126 | -17 | A" | 1143 | |||
14 | A" | 235 | 223 | A" | |||||
15 | A" | 123 | 116 | -70 | A" | 186 |
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.