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' | 3158 | 2998 | -3 | A' | 3001 | |||
2 | A' | 3152 | 2993 | 58 | A' | 2935 | |||
3 | A' | 1923 | 1825 | -57 | A' | 1882 | |||
4 | A' | 1553 | 1474 | -1 | A' | 1475 | |||
5 | A' | 1477 | 1402 | -25 | A' | 1427 | |||
6 | A' | 1368 | 1299 | -20 | A' | 1319 | |||
7 | A' | 1234 | 1171 | -28 | A' | 1199 | |||
8 | A' | 1129 | 1072 | -21 | A' | 1093 | |||
9 | A' | 1045 | 992 | -13 | A' | 1005 | |||
10 | A' | 972 | 923 | -1 | A' | 924 | |||
11 | A' | 916 | 870 | -21 | A' | 891 | |||
12 | A' | 756 | 718 | -28 | A' | 746 | |||
13 | A' | 505 | 480 | -33 | A' | 513 | |||
14 | A" | 3219 | 3056 | 28 | A" | 3028 | |||
15 | A" | 3203 | 3041 | 41 | A" | 3000 | |||
16 | A" | 1227 | 1165 | -19 | A" | 1184 | |||
17 | A" | 1186 | 1126 | -13 | A" | 1139 | |||
18 | A" | 1068 | 1014 | -32 | A" | 1046 | |||
19 | A" | 811 | 770 | -20 | A" | 790 | |||
20 | A" | 523 | 497 | 7 | A" | 490 | |||
21 | A" | 180 | 171 | 58 | 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.