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' | 3569 | 3112 | 69 | A' | 3043 | |||
2 | A' | 3376 | 2944 | -11 | A' | 2955 | |||
3 | A' | 1838 | 1603 | -267 | A' | 1870 | |||
4 | A' | 1702 | 1484 | 44 | A' | 1440 | |||
5 | A' | 1581 | 1379 | 1 | A' | 1378 | |||
6 | A' | 1387 | 1209 | 21 | A' | 1188 | |||
7 | A' | 1097 | 956 | -44 | A' | 1000 | |||
8 | A' | 895 | 781 | -45 | A' | 826 | |||
9 | A' | 562 | 490 | -108 | A' | 598 | |||
10 | A' | 393 | 342 | -78 | A' | 420 | |||
11 | A" | 3553 | 3098 | 94 | A" | 3004 | |||
12 | A" | 1702 | 1484 | 47 | A" | 1437 | |||
13 | A" | 1137 | 991 | -63 | A" | 1054 | |||
14 | A" | 534 | 465 | -102 | A" | 567 | |||
15 | A" | 96 | 84 | -39 | A" | 123 |
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.