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 | 455 | 448 | -27 | A1 | 475 | reference obscure | ||
2 | A1 | 208 | 205 | -13 | A1 | 218 | |||
3 | B1 | 308 | 304 | -107 | B1 | 411 | |||
4 | B2 | 232 | 228 | -15 | B2 | 243 | |||
5 | E1 | 443 | 437 | -34 | E1 | 471 | |||
6 | E1 | 183 | 181 | -10 | E1 | 191 | |||
7 | E2 | 427 | 421 | -54 | E2 | 475 | |||
8 | E2 | 138 | 136 | -16 | E2 | 152 | |||
9 | E2 | 68 | 67 | 11 | E2 | 56 | |||
10 | E3 | 355 | 350 | -87 | E3 | 437 | |||
11 | E3 | 242 | 239 | -9 | 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.