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' | 1107 | 1100 | -122 | A' | 1222 | |||
2 | A' | 611 | 608 | -86 | A' | 694 | |||
3 | A' | 447 | 445 | -44 | A' | 489 | |||
4 | A' | 383 | 380 | -102 | A' | 482 | |||
5 | A' | 245 | 243 | -76 | A' | 319 | |||
6 | A' | 172 | 171 | -53 | A' | 224 | |||
7 | A" | 666 | 662 | -14 | A" | 676 | |||
8 | A" | 413 | 410 | -89 | A" | 499 | |||
9 | A" | 307 | 306 | -106 | A" | 412 |
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.