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 | 3534 | 3317 | -17 | A1 | 3334 | |||
2 | A1 | 3109 | 2918 | 0 | A1 | 2918 | |||
3 | A1 | 2293 | 2152 | 28 | A1 | 2124 | |||
4 | A1 | 1474 | 1383 | 1 | A1 | 1382 | |||
5 | A1 | 966 | 907 | -24 | A1 | 931 | |||
6 | E | 3187 | 2991 | -17 | E | 3008 | |||
7 | E | 1542 | 1447 | -5 | E | 1452 | |||
8 | E | 1084 | 1017 | -36 | E | 1053 | |||
9 | E | 551 | 517 | -116 | E | 633 | |||
10 | E | 271 | 254 | -74 | E | 328 |
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.