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 | 3589 | 3570 | -32 | A | 3602 | |||
2 | A | 1342 | 1335 | -151 | A | 1486 | |||
3 | A | 1118 | 1112 | -131 | A | 1243 | |||
4 | A | 1105 | 1099 | -51 | A | 1150 | |||
5 | A | 743 | 739 | -157 | A | 896 | |||
6 | A | 678 | 675 | -148 | A | 823 | |||
7 | A | 466 | 464 | -98 | A | 562 | |||
8 | A | 448 | 446 | -105 | A | 551 | |||
9 | A | 438 | 435 | -83 | A | 518 | |||
10 | A | 366 | 364 | -45 | A | 409 | |||
11 | A | 318 | 316 | -74 | A | 390 | |||
12 | A | 249 | 248 | -18 | A | 266 |
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.