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 | 1453 | 1387 | -33 | A1g | 1420 | |||
2 | A1g | 818 | 781 | -28 | A1g | 809 | |||
3 | A1g | 341 | 325 | -24 | A1g | 349 | |||
4 | A1u | 43 | 41 | -27 | A1u | 68 | |||
5 | A2u | 1146 | 1095 | -22 | A2u | 1117 | |||
6 | A2u | 708 | 676 | -38 | A2u | 714 | |||
7 | Eg | 1290 | 1231 | -6 | Eg | 1237 | |||
8 | Eg | 616 | 588 | -32 | Eg | 620 | |||
9 | Eg | 370 | 353 | -27 | Eg | 380 | |||
10 | Eu | 1303 | 1244 | -6 | Eu | 1251 | |||
11 | Eu | 513 | 490 | -32 | Eu | 523 | |||
12 | Eu | 195 | 186 | -30 | 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.