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 | 3917 | 3574 | 11 | A | 3563 | |||
2 | A | 1257 | 1147 | -69 | A | 1216 | |||
3 | A | 810 | 739 | -396 | A | 1136 | |||
4 | A | 604 | 551 | -280 | A | 831 | |||
5 | A | 384 | 350 | -198 | A | 548 | |||
6 | A | 336 | 306 | -115 | A | 422 | |||
7 | A | 256 | 234 | -145 | A | 379 | |||
8 | A | 227 | 207 | -17 | A | 224 | |||
9 | B | 3912 | 3570 | 3 | B | 3567 | |||
10 | B | 1300 | 1186 | -266 | B | 1452 | |||
11 | B | 823 | 751 | -406 | B | 1157 | |||
12 | B | 749 | 683 | -198 | B | 882 | |||
13 | B | 349 | 318 | -240 | B | 558 | |||
14 | B | 342 | 312 | -194 | B | 506 | |||
15 | B | 259 | 236 | -51 | B | 288 |
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.