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 | A1 | 961 | 941 | -328 | A1 | 1269 | |||
2 | A1 | 669 | 655 | -193 | A1 | 848 | |||
3 | A1 | 352 | 344 | -200 | A1 | 544 | |||
4 | A1 | 213 | 208 | -177 | A1 | 385 | |||
5 | A2 | 224 | 219 | -169 | A2 | 388 | |||
6 | B1 | 725 | 710 | -175 | B1 | 885 | B1 & B2 switched | ||
7 | B1 | 325 | 318 | -221 | B1 | 539 | B1 & B2 switched | ||
8 | B2 | 1106 | 1083 | -419 | B2 | 1502 | B1 & B2 switched | ||
9 | B2 | 337 | 330 | -223 | B2 | 553 | B1 & B2 switched |
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.