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 | 3091 | 2965 | 30 | A1 | 2935 | |||
2 | A1 | 2169 | 2080 | -195 | A1 | 2275 | |||
3 | A1 | 1438 | 1379 | -16 | A1 | 1395 | |||
4 | A1 | 898 | 861 | -29 | A1 | 890 | |||
5 | A1 | 565 | 542 | -40 | A1 | 582 | |||
6 | A1 | 138 | 132 | -35 | A1 | 167 | |||
7 | A2 | 1235 | 1185 | -35 | A2 | 1220 | |||
8 | A2 | 341 | 327 | -40 | A2 | 367 | |||
9 | B1 | 3149 | 3020 | 52 | B1 | 2968 | |||
10 | B1 | 929 | 891 | -42 | B1 | 933 | |||
11 | B1 | 316 | 303 | -34 | B1 | 337 | |||
12 | B2 | 2176 | 2087 | -188 | B2 | 2275 | |||
13 | B2 | 1317 | 1263 | -55 | B2 | 1318 | |||
14 | B2 | 991 | 950 | -32 | B2 | 982 | |||
15 | B2 | 342 | 328 | -38 | 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.