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 | A | 3304 | 3248 | -354 | A | 3602 | |||
2 | A | 1224 | 1203 | -283 | A | 1486 | |||
3 | A | 1091 | 1073 | -170 | A | 1243 | |||
4 | A | 989 | 972 | -178 | A | 1150 | |||
5 | A | 719 | 707 | -189 | A | 896 | |||
6 | A | 634 | 623 | -200 | A | 823 | |||
7 | A | 383 | 377 | -185 | A | 562 | |||
8 | A | 357 | 351 | -200 | A | 551 | |||
9 | A | 350 | 344 | -174 | A | 518 | |||
10 | A | 290 | 285 | -124 | A | 409 | |||
11 | A | 245 | 241 | -149 | A | 390 | |||
12 | A | 180 | 177 | -89 | A | 266 |
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.