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 | 3558 | 3445 | -157 | A | 3602 | |||
2 | A | 1139 | 1103 | -383 | A | 1486 | |||
3 | A | 913 | 884 | -359 | A | 1243 | |||
4 | A | 820 | 794 | -356 | A | 1150 | |||
5 | A | 631 | 611 | -285 | A | 896 | |||
6 | A | 594 | 575 | -248 | A | 823 | |||
7 | A | 316 | 306 | -256 | A | 562 | |||
8 | A | 305 | 296 | -255 | A | 551 | |||
9 | A | 298 | 288 | -230 | A | 518 | |||
10 | A | 260 | 251 | -158 | A | 409 | |||
11 | A | 227 | 220 | -170 | A | 390 | |||
12 | A | 154 | 149 | -117 | 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.