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' | 3162 | 2968 | -33 | A' | 3001 | |||
2 | A' | 3153 | 2960 | 25 | A' | 2935 | |||
3 | A' | 2011 | 1887 | 5 | A' | 1882 | |||
4 | A' | 1588 | 1490 | 15 | A' | 1475 | |||
5 | A' | 1521 | 1427 | 0 | A' | 1427 | |||
6 | A' | 1402 | 1316 | -3 | A' | 1319 | |||
7 | A' | 1275 | 1197 | -2 | A' | 1199 | |||
8 | A' | 1178 | 1105 | 12 | A' | 1093 | |||
9 | A' | 1056 | 991 | -14 | A' | 1005 | |||
10 | A' | 1014 | 952 | 28 | A' | 924 | |||
11 | A' | 933 | 876 | -15 | A' | 891 | |||
12 | A' | 778 | 730 | -16 | A' | 746 | |||
13 | A' | 511 | 479 | -34 | A' | 513 | |||
14 | A" | 3226 | 3028 | -0 | A" | 3028 | |||
15 | A" | 3212 | 3015 | 15 | A" | 3000 | |||
16 | A" | 1236 | 1161 | -23 | A" | 1184 | |||
17 | A" | 1194 | 1120 | -19 | A" | 1139 | |||
18 | A" | 1099 | 1031 | -15 | A" | 1046 | |||
19 | A" | 828 | 777 | -13 | A" | 790 | |||
20 | A" | 530 | 497 | 7 | A" | 490 | |||
21 | A" | 178 | 167 | 54 | 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.