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' | 3166 | 3086 | 76 | A' | 3010 | |||
2 | A' | 3155 | 3075 | 65 | A' | 3010 | |||
3 | A' | 3019 | 2942 | 9 | A' | 2933 | |||
4 | A' | 1481 | 1443 | 24 | A' | 1419 | |||
5 | A' | 1462 | 1425 | 20 | A' | 1405 | |||
6 | A' | 1359 | 1324 | 20 | A' | 1304 | |||
7 | A' | 1033 | 1007 | -95 | A' | 1102 | |||
8 | A' | 1000 | 975 | -41 | A' | 1016 | |||
9 | A' | 733 | 714 | -292 | A' | 1006 | |||
10 | A' | 581 | 566 | -106 | A' | 672 | |||
11 | A' | 285 | 278 | -104 | A' | 382 | |||
12 | A' | 232 | 226 | -82 | A' | 308 | |||
13 | A' | 168 | 163 | ||||||
14 | A" | 3165 | 3084 | 74 | A" | 3010 | |||
15 | A" | 3152 | 3072 | 62 | A" | 3010 | |||
16 | A" | 3018 | 2941 | 8 | A" | 2933 | |||
17 | A" | 1468 | 1430 | -25 | A" | 1455 | |||
18 | A" | 1450 | 1413 | -27 | A" | 1440 | |||
19 | A" | 1333 | 1299 | -20 | A" | 1319 | |||
20 | A" | 957 | 933 | -20 | A" | 953 | |||
21 | A" | 919 | 896 | -37 | A" | 933 | |||
22 | A" | 619 | 603 | -92 | A" | 695 | |||
23 | A" | 234 | 228 | -105 | A" | 333 | |||
24 | A" | 122 | 119 |
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.