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 | 3140 | 2953 | 2 | A1 | 2951 | |||
2 | A1 | 1465 | 1378 | -8 | A1 | 1386 | |||
3 | A1 | 1129 | 1062 | -13 | A1 | 1075 | |||
4 | A1 | 547 | 515 | -11 | A1 | 526 | |||
5 | A1 | 364 | 342 | -2 | A1 | 344 | |||
6 | A2 | 332 | 313 | 99 | A2 | 214 | |||
7 | E | 3251 | 3058 | 44 | E | 3014 | |||
8 | E | 1519 | 1429 | -28 | E | 1457 | |||
9 | E | 1143 | 1075 | -13 | E | 1088 | |||
10 | E | 769 | 723 | -1 | E | 724 | |||
11 | E | 361 | 339 | -12 | E | 351 | |||
12 | E | 251 | 236 | -3 | E | 239 |
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.