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' | 3260 | 2942 | -59 | A' | 3001 | |||
2 | A' | 3251 | 2935 | -0 | A' | 2935 | |||
3 | A' | 2124 | 1917 | 35 | A' | 1882 | |||
4 | A' | 1666 | 1504 | 29 | A' | 1475 | |||
5 | A' | 1592 | 1437 | 10 | A' | 1427 | |||
6 | A' | 1506 | 1359 | 40 | A' | 1319 | |||
7 | A' | 1369 | 1236 | 37 | A' | 1199 | |||
8 | A' | 1263 | 1140 | 47 | A' | 1093 | |||
9 | A' | 1109 | 1001 | -4 | A' | 1005 | |||
10 | A' | 1082 | 976 | 52 | A' | 924 | |||
11 | A' | 978 | 883 | -8 | A' | 891 | |||
12 | A' | 830 | 749 | 3 | A' | 746 | |||
13 | A' | 543 | 490 | -23 | A' | 513 | |||
14 | A" | 3323 | 2999 | -29 | A" | 3028 | |||
15 | A" | 3307 | 2985 | -15 | A" | 3000 | |||
16 | A" | 1313 | 1185 | 1 | A" | 1184 | |||
17 | A" | 1273 | 1149 | 10 | A" | 1139 | |||
18 | A" | 1174 | 1059 | 13 | A" | 1046 | |||
19 | A" | 863 | 779 | -11 | A" | 790 | |||
20 | A" | 571 | 516 | 26 | A" | 490 | |||
21 | A" | 191 | 172 | 59 | 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.