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 | 3434 | 3278 | -324 | A | 3602 | |||
2 | A | 1325 | 1265 | -221 | A | 1486 | |||
3 | A | 1146 | 1094 | -149 | A | 1243 | |||
4 | A | 1110 | 1060 | -90 | A | 1150 | |||
5 | A | 810 | 773 | -123 | A | 896 | |||
6 | A | 731 | 698 | -125 | A | 823 | |||
7 | A | 441 | 421 | -141 | A | 562 | |||
8 | A | 409 | 391 | -160 | A | 551 | |||
9 | A | 393 | 375 | -143 | A | 518 | |||
10 | A | 316 | 302 | -107 | A | 409 | |||
11 | A | 283 | 270 | -120 | A | 390 | |||
12 | A | 195 | 186 | -80 | 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.