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 | 3554 | 3410 | -240 | A | 3650 | |||
2 | A | 3288 | 3155 | ||||||
3 | A | 3132 | 3005 | ||||||
4 | A | 1512 | 1451 | -8 | A | 1459 | |||
5 | A | 1375 | 1319 | -15 | A | 1334 | |||
6 | A | 1157 | 1110 | -66 | A | 1176 | |||
7 | A | 1049 | 1007 | -41 | A | 1048 | |||
8 | A | 579 | 555 | 73 | A | 482 | |||
9 | A | 424 | 407 | 173 | A | 234 |
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.