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 | 591 | 571 | -112 | A1 | 683 | |||
2 | A1 | 517 | 499 | -88 | A1 | 587 | |||
3 | A1 | 289 | 279 | -90 | A1 | 369 | |||
4 | B1 | 243 | 234 | -78 | B1 | 312 | B1 & B2 swtiched | ||
5 | B2 | 497 | 479 | -56 | B2 | 535 | B1 & B2 swtiched | ||
6 | B2 | 158 | 153 | B2 | B1 & B2 swtiched estimated 281 | ||||
7 | E | 624 | 602 | -42 | E | 644 | |||
8 | E | 310 | 299 | -116 | E | 415 | |||
9 | E | 177 | 171 | -66 | 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.