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' | 3200 | 3056 | 21 | A' | 3035 | |||
2 | A' | 3196 | 3051 | 20 | A' | 3031 | |||
3 | A' | 3084 | 2944 | -22 | A' | 2966 | |||
4 | A' | 3082 | 2943 | -21 | A' | 2964 | |||
5 | A' | 1797 | 1716 | -55 | A' | 1771 | |||
6 | A' | 1539 | 1470 | 10 | A' | 1460 | |||
7 | A' | 1519 | 1451 | 11 | A' | 1440 | |||
8 | A' | 1500 | 1432 | 2 | A' | 1430 | |||
9 | A' | 1438 | 1373 | -2 | A' | 1375 | |||
10 | A' | 1304 | 1246 | -2 | A' | 1248 | |||
11 | A' | 1222 | 1167 | 8 | A' | 1159 | |||
12 | A' | 1093 | 1043 | -17 | A' | 1060 | |||
13 | A' | 1002 | 957 | -23 | A' | 980 | |||
14 | A' | 859 | 820 | -24 | A' | 844 | |||
15 | A' | 644 | 615 | -24 | A' | 639 | |||
16 | A' | 424 | 405 | -24 | A' | 429 | |||
17 | A' | 290 | 276 | -27 | A' | 303 | |||
18 | A" | 3171 | 3028 | 23 | A" | 3005 | |||
19 | A" | 3161 | 3018 | 24 | A" | 2994 | |||
20 | A" | 1529 | 1460 | -0 | A" | 1460 | |||
21 | A" | 1520 | 1451 | 21 | A" | 1430 | |||
22 | A" | 1190 | 1137 | -50 | A" | 1187 | |||
23 | A" | 1083 | 1034 | -2 | A" | 1036 | |||
24 | A" | 597 | 570 | -37 | A" | 607 | |||
25 | A" | 181 | 173 | -14 | A" | 187 | |||
26 | A" | 158 | 150 | 14 | A" | 136 | |||
27 | A" | 53 | 50 | -60 | A" | 110 |
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.