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 | 940 | 832 | -437 | A1 | 1269 | |||
2 | A1 | 678 | 600 | -248 | A1 | 848 | |||
3 | A1 | 287 | 254 | -290 | A1 | 544 | |||
4 | A1 | 208 | 184 | -201 | A1 | 385 | |||
5 | A2 | 210 | 186 | -202 | A2 | 388 | |||
6 | B1 | 721 | 638 | -247 | B1 | 885 | B1 & B2 switched | ||
7 | B1 | 272 | 241 | -298 | B1 | 539 | B1 & B2 switched | ||
8 | B2 | 1071 | 948 | -554 | B2 | 1502 | B1 & B2 switched | ||
9 | B2 | 306 | 270 | -283 | 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.