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' | 3441 | 3359 | -198 | A' | 3557 | |||
2 | A' | 987 | 963 | -344 | A' | 1307 | |||
3 | A' | 740 | 722 | -458 | A' | 1180 | |||
4 | A' | 683 | 666 | -372 | A' | 1038 | |||
5 | A' | 438 | 428 | -283 | A' | 711 | |||
6 | A' | 337 | 329 | -240 | A' | 569 | |||
7 | A' | 289 | 282 | -266 | A' | 548 | |||
8 | A' | 219 | 213 | -192 | A' | 405 | |||
9 | A" | 718 | 701 | -541 | A" | 1242 | |||
10 | A" | 343 | 335 | -241 | A" | 576 | |||
11 | A" | 234 | 228 | -180 | A" | 408 | |||
12 | A" | 125 | 122 | -69 | A" | 191 |
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.