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' | 3622 | 3455 | 94 | A' | 3361 | |||
2 | A' | 3105 | 2961 | 0 | A' | 2961 | |||
3 | A' | 2977 | 2839 | 19 | A' | 2820 | |||
4 | A' | 1722 | 1643 | 20 | A' | 1623 | |||
5 | A' | 1548 | 1476 | 3 | A' | 1473 | |||
6 | A' | 1510 | 1440 | 10 | A' | 1430 | |||
7 | A' | 1176 | 1122 | -8 | A' | 1130 | |||
8 | A' | 1129 | 1077 | 33 | A' | 1044 | |||
9 | A' | 549 | 524 | -256 | A' | 780 | |||
10 | A" | 3744 | 3571 | 144 | A" | 3427 | |||
11 | A" | 3155 | 3009 | 24 | A" | 2985 | |||
12 | A" | 1570 | 1497 | 12 | A" | 1485 | |||
13 | A" | 1348 | 1286 | -49 | A" | 1335 | |||
14 | A" | 984 | 938 | A" | 1195 assignment questionable | ||||
15 | A" | 276 | 263 | -5 | A" | 268 |
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.