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 | 3152 | 2952 | 1 | A1 | 2951 | |||
2 | A1 | 1467 | 1374 | -12 | A1 | 1386 | |||
3 | A1 | 1136 | 1064 | -11 | A1 | 1075 | |||
4 | A1 | 548 | 514 | -12 | A1 | 526 | |||
5 | A1 | 365 | 341 | -3 | A1 | 344 | |||
6 | A2 | 334 | 312 | 98 | A2 | 214 | |||
7 | E | 3264 | 3057 | 43 | E | 3014 | |||
8 | E | 1536 | 1439 | -18 | E | 1457 | |||
9 | E | 1148 | 1075 | -13 | E | 1088 | |||
10 | E | 774 | 725 | 1 | E | 724 | |||
11 | E | 359 | 337 | -14 | E | 351 | |||
12 | E | 255 | 239 | -0 | E | 239 |
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.