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 | 664 | 645 | -38 | A1 | 683 | |||
2 | A1 | 581 | 564 | -23 | A1 | 587 | |||
3 | A1 | 340 | 330 | -39 | A1 | 369 | |||
4 | B1 | 290 | 281 | -31 | B1 | 312 | B1 & B2 swtiched | ||
5 | B2 | 553 | 536 | 1 | B2 | 535 | B1 & B2 swtiched | ||
6 | B2 | 209 | 203 | B2 | B1 & B2 swtiched estimated 281 | ||||
7 | E | 686 | 665 | 21 | E | 644 | |||
8 | E | 368 | 357 | -58 | E | 415 | |||
9 | E | 226 | 219 | -18 | E | 237 |
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.