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 | 1464 | 1390 | -30 | A1g | 1420 | |||
2 | A1g | 809 | 768 | -41 | A1g | 809 | |||
3 | A1g | 350 | 332 | -17 | A1g | 349 | |||
4 | A1u | 53 | 50 | -18 | A1u | 68 | |||
5 | A2u | 1141 | 1083 | -34 | A2u | 1117 | |||
6 | A2u | 704 | 669 | -45 | A2u | 714 | |||
7 | Eg | 1278 | 1213 | -24 | Eg | 1237 | |||
8 | Eg | 616 | 585 | -35 | Eg | 620 | |||
9 | Eg | 375 | 356 | -24 | Eg | 380 | |||
10 | Eu | 1289 | 1223 | -27 | Eu | 1251 | |||
11 | Eu | 514 | 488 | -35 | Eu | 523 | |||
12 | Eu | 211 | 200 | -16 | 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.