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 | 3396 | 3350 | -252 | A | 3602 | |||
2 | A | 1139 | 1123 | -363 | A | 1486 | |||
3 | A | 1002 | 988 | -255 | A | 1243 | |||
4 | A | 894 | 881 | -269 | A | 1150 | |||
5 | A | 655 | 646 | -250 | A | 896 | |||
6 | A | 595 | 586 | -237 | A | 823 | |||
7 | A | 338 | 333 | -229 | A | 562 | |||
8 | A | 317 | 312 | -239 | A | 551 | |||
9 | A | 313 | 309 | -209 | A | 518 | |||
10 | A | 264 | 260 | -149 | A | 409 | |||
11 | A | 203 | 200 | -190 | A | 390 | |||
12 | A | 147 | 145 | -121 | 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.