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' | 3111 | 2990 | -11 | A' | 3001 | |||
2 | A' | 3095 | 2975 | 40 | A' | 2935 | |||
3 | A' | 1953 | 1877 | -5 | A' | 1882 | |||
4 | A' | 1521 | 1462 | -13 | A' | 1475 | |||
5 | A' | 1447 | 1391 | -36 | A' | 1427 | |||
6 | A' | 1356 | 1303 | -16 | A' | 1319 | |||
7 | A' | 1225 | 1177 | -22 | A' | 1199 | |||
8 | A' | 1137 | 1092 | -1 | A' | 1093 | |||
9 | A' | 1036 | 996 | -9 | A' | 1005 | |||
10 | A' | 978 | 940 | 16 | A' | 924 | |||
11 | A' | 911 | 876 | -15 | A' | 891 | |||
12 | A' | 764 | 734 | -12 | A' | 746 | |||
13 | A' | 503 | 483 | -30 | A' | 513 | |||
14 | A" | 3172 | 3048 | 20 | A" | 3028 | |||
15 | A" | 3152 | 3029 | 29 | A" | 3000 | |||
16 | A" | 1204 | 1157 | -27 | A" | 1184 | |||
17 | A" | 1165 | 1120 | -19 | A" | 1139 | |||
18 | A" | 1063 | 1021 | -25 | A" | 1046 | |||
19 | A" | 799 | 768 | -22 | A" | 790 | |||
20 | A" | 520 | 500 | 10 | A" | 490 | |||
21 | A" | 186 | 179 | 66 | 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.