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' | 3257 | 3071 | 36 | A' | 3035 | |||
2 | A' | 3251 | 3066 | 35 | A' | 3031 | |||
3 | A' | 3131 | 2953 | -13 | A' | 2966 | |||
4 | A' | 3129 | 2951 | -13 | A' | 2964 | |||
5 | A' | 1834 | 1729 | -42 | A' | 1771 | |||
6 | A' | 1560 | 1471 | 11 | A' | 1460 | |||
7 | A' | 1537 | 1449 | 9 | A' | 1440 | |||
8 | A' | 1520 | 1434 | 4 | A' | 1430 | |||
9 | A' | 1454 | 1371 | -4 | A' | 1375 | |||
10 | A' | 1322 | 1247 | -1 | A' | 1248 | |||
11 | A' | 1237 | 1166 | 7 | A' | 1159 | |||
12 | A' | 1109 | 1046 | -14 | A' | 1060 | |||
13 | A' | 1017 | 959 | -21 | A' | 980 | |||
14 | A' | 875 | 825 | -19 | A' | 844 | |||
15 | A' | 653 | 616 | -23 | A' | 639 | |||
16 | A' | 429 | 405 | -24 | A' | 429 | |||
17 | A' | 292 | 275 | -28 | A' | 303 | |||
18 | A" | 3227 | 3043 | 38 | A" | 3005 | |||
19 | A" | 3216 | 3032 | 38 | A" | 2994 | |||
20 | A" | 1550 | 1462 | 2 | A" | 1460 | |||
21 | A" | 1538 | 1450 | 20 | A" | 1430 | |||
22 | A" | 1206 | 1137 | -50 | A" | 1187 | |||
23 | A" | 1097 | 1034 | -2 | A" | 1036 | |||
24 | A" | 608 | 573 | -34 | A" | 607 | |||
25 | A" | 184 | 173 | -14 | A" | 187 | |||
26 | A" | 155 | 146 | 10 | A" | 136 | |||
27 | A" | 72 | 68 | -42 | 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.