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' | 1111 | 1104 | -118 | A' | 1222 | |||
2 | A' | 622 | 618 | -76 | A' | 694 | |||
3 | A' | 466 | 463 | -26 | A' | 489 | |||
4 | A' | 383 | 381 | -101 | A' | 482 | |||
5 | A' | 246 | 244 | -75 | A' | 319 | |||
6 | A' | 171 | 170 | -54 | A' | 224 | |||
7 | A" | 711 | 706 | 30 | A" | 676 | |||
8 | A" | 419 | 416 | -83 | A" | 499 | |||
9 | A" | 313 | 312 | -100 | A" | 412 |
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.