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 | 549 | 527 | -156 | A1 | 683 | |||
2 | A1 | 494 | 475 | -112 | A1 | 587 | |||
3 | A1 | 262 | 252 | -117 | A1 | 369 | |||
4 | B1 | 232 | 223 | -89 | B1 | 312 | B1 & B2 swtiched | ||
5 | B2 | 478 | 459 | -76 | B2 | 535 | B1 & B2 swtiched | ||
6 | B2 | 161 | 155 | B2 | B1 & B2 swtiched estimated 281 | ||||
7 | E | 603 | 580 | -64 | E | 644 | |||
8 | E | 293 | 282 | -133 | E | 415 | |||
9 | E | 172 | 165 | -72 | 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.