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' | 3515 | 3379 | -178 | A' | 3557 | |||
2 | A' | 1003 | 964 | -343 | A' | 1307 | |||
3 | A' | 667 | 641 | -539 | A' | 1180 | |||
4 | A' | 588 | 565 | -473 | A' | 1038 | |||
5 | A' | 451 | 433 | -278 | A' | 711 | |||
6 | A' | 282 | 271 | -298 | A' | 569 | |||
7 | A' | 269 | 258 | -290 | A' | 548 | |||
8 | A' | 194 | 186 | -219 | A' | 405 | |||
9 | A" | 665 | 639 | -603 | A" | 1242 | |||
10 | A" | 282 | 271 | -305 | A" | 576 | |||
11 | A" | 201 | 193 | -215 | A" | 408 | |||
12 | A" | 85 | 82 | -109 | 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.