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' | 3323 | 2992 | -9 | A' | 3001 | |||
2 | A' | 3286 | 2959 | 24 | A' | 2935 | |||
3 | A' | 2000 | 1800 | -82 | A' | 1882 | |||
4 | A' | 1669 | 1503 | 28 | A' | 1475 | |||
5 | A' | 1618 | 1457 | 30 | A' | 1427 | |||
6 | A' | 1470 | 1323 | 4 | A' | 1319 | |||
7 | A' | 1395 | 1256 | 57 | A' | 1199 | |||
8 | A' | 1186 | 1067 | -26 | A' | 1093 | |||
9 | A' | 1074 | 967 | -38 | A' | 1005 | |||
10 | A' | 1019 | 918 | -6 | A' | 924 | |||
11 | A' | 972 | 875 | -16 | A' | 891 | |||
12 | A' | 804 | 724 | -22 | A' | 746 | |||
13 | A' | 520 | 468 | -45 | A' | 513 | |||
14 | A" | 3403 | 3064 | 36 | A" | 3028 | |||
15 | A" | 3361 | 3026 | 26 | A" | 3000 | |||
16 | A" | 1321 | 1190 | 6 | A" | 1184 | |||
17 | A" | 1239 | 1115 | -24 | A" | 1139 | |||
18 | A" | 1184 | 1066 | 20 | A" | 1046 | |||
19 | A" | 879 | 792 | 2 | A" | 790 | |||
20 | A" | 571 | 514 | 24 | A" | 490 | |||
21 | A" | 192 | 173 | 60 | A" | 113 |
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.