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 | A1 | 3467 | 3306 | -31 | A1 | 3337 | |||
2 | A1 | 2720 | 2594 | 295 | A1 | 2299 | |||
3 | A1 | 1516 | 1446 | 157 | A1 | 1289 | |||
4 | A1 | 1356 | 1293 | 116 | A1 | 1178 | |||
5 | A1 | 1060 | 1011 | 408 | A1 | 603 | |||
6 | A2 | 238 | 227 | ||||||
7 | E | 3363 | 3207 | -211 | E | 3418 | |||
8 | E | 2668 | 2544 | 138 | E | 2406 | |||
9 | E | 1695 | 1617 | 6 | E | 1611 | |||
10 | E | 1319 | 1258 | 72 | E | 1186 | |||
11 | E | 1171 | 1117 | 74 | E | 1042 | |||
12 | E | 835 | 796 |
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.