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 | A1g | 1313 | 1295 | -125 | A1g | 1420 | |||
2 | A1g | 728 | 718 | -91 | A1g | 809 | |||
3 | A1g | 329 | 324 | -25 | A1g | 349 | |||
4 | A1u | 52 | 51 | -17 | A1u | 68 | |||
5 | A2u | 1047 | 1032 | -85 | A2u | 1117 | |||
6 | A2u | 627 | 618 | -96 | A2u | 714 | |||
7 | Eg | 1156 | 1140 | -97 | Eg | 1237 | |||
8 | Eg | 562 | 555 | -65 | Eg | 620 | |||
9 | Eg | 336 | 332 | -48 | Eg | 380 | |||
10 | Eu | 1175 | 1159 | -92 | Eu | 1251 | |||
11 | Eu | 460 | 453 | -69 | Eu | 523 | |||
12 | Eu | 199 | 196 | -20 | Eu | 216 |
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.