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 | 3586 | 3395 | -207 | A | 3602 | |||
2 | A | 1191 | 1127 | -359 | A | 1486 | |||
3 | A | 1025 | 970 | -273 | A | 1243 | |||
4 | A | 918 | 869 | -281 | A | 1150 | |||
5 | A | 728 | 689 | -207 | A | 896 | |||
6 | A | 667 | 631 | -192 | A | 823 | |||
7 | A | 365 | 345 | -217 | A | 562 | |||
8 | A | 344 | 326 | -225 | A | 551 | |||
9 | A | 341 | 323 | -195 | A | 518 | |||
10 | A | 279 | 264 | -145 | A | 409 | |||
11 | A | 236 | 223 | -167 | A | 390 | |||
12 | A | 160 | 151 | -115 | A | 266 |
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.