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 | 141 | 140 | -2795 | A1 | 2935 | |||
2 | A1 | 567 | 562 | -1713 | A1 | 2275 | |||
3 | A1 | 881 | 874 | -521 | A1 | 1395 | |||
4 | A1 | 1387 | 1375 | 485 | A1 | 890 | |||
5 | A1 | 2291 | 2272 | 1690 | A1 | 582 | |||
6 | A1 | 2969 | 2945 | 2778 | A1 | 167 | |||
7 | A2 | 359 | 356 | -864 | A2 | 1220 | |||
8 | A2 | 1195 | 1185 | 818 | A2 | 367 | |||
9 | B1 | 325 | 323 | -2645 | B1 | 2968 | |||
10 | B1 | 893 | 886 | -47 | B1 | 933 | |||
11 | B1 | 3005 | 2980 | 2643 | B1 | 337 | |||
12 | B2 | 359 | 356 | -1919 | B2 | 2275 | |||
13 | B2 | 969 | 961 | -357 | B2 | 1318 | |||
14 | B2 | 1283 | 1273 | 291 | B2 | 982 | |||
15 | B2 | 2285 | 2266 | 1900 | B2 | 366 |
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.