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 | 380 | 371 | -104 | A1 | 475 | reference obscure | ||
2 | A1 | 164 | 160 | -58 | A1 | 218 | |||
3 | B1 | 360 | 352 | -59 | B1 | 411 | |||
4 | B2 | 192 | 188 | -55 | B2 | 243 | |||
5 | E1 | 379 | 370 | -101 | E1 | 471 | |||
6 | E1 | 150 | 146 | -45 | E1 | 191 | |||
7 | E2 | 394 | 384 | -91 | E2 | 475 | |||
8 | E2 | 119 | 116 | -36 | E2 | 152 | |||
9 | E2 | 57 | 55 | -1 | E2 | 56 | |||
10 | E3 | 377 | 367 | -70 | E3 | 437 | |||
11 | E3 | 191 | 186 | -62 | E3 | 248 |
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.