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 | 1065 | 1028 | -241 | A1 | 1269 | |||
2 | A1 | 577 | 557 | -291 | A1 | 848 | |||
3 | A1 | 375 | 362 | -182 | A1 | 544 | |||
4 | A1 | 227 | 219 | -166 | A1 | 385 | |||
5 | A2 | 239 | 231 | -157 | A2 | 388 | |||
6 | B1 | 595 | 575 | -310 | B1 | 885 | B1 & B2 switched | ||
7 | B1 | 337 | 325 | -214 | B1 | 539 | B1 & B2 switched | ||
8 | B2 | 1231 | 1189 | -313 | B2 | 1502 | B1 & B2 switched | ||
9 | B2 | 359 | 346 | -207 | 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.