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 | 3037 | 2914 | -21 | A1 | 2935 | |||
2 | A1 | 2294 | 2201 | -74 | A1 | 2275 | |||
3 | A1 | 1523 | 1462 | 67 | A1 | 1395 | |||
4 | A1 | 884 | 848 | -42 | A1 | 890 | |||
5 | A1 | 552 | 530 | -52 | A1 | 582 | |||
6 | A1 | 135 | 130 | -37 | A1 | 167 | |||
7 | A2 | 1274 | 1223 | 3 | A2 | 1220 | |||
8 | A2 | 316 | 303 | -64 | A2 | 367 | |||
9 | B1 | 3074 | 2950 | -18 | B1 | 2968 | |||
10 | B1 | 991 | 951 | 18 | B1 | 933 | |||
11 | B1 | 294 | 282 | -55 | B1 | 337 | |||
12 | B2 | 2295 | 2202 | -73 | B2 | 2275 | |||
13 | B2 | 1396 | 1340 | 22 | B2 | 1318 | |||
14 | B2 | 990 | 950 | -32 | B2 | 982 | |||
15 | B2 | 314 | 301 | -65 | 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.