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 | 3083 | 2979 | 44 | A1 | 2935 | |||
2 | A1 | 2019 | 1951 | -324 | A1 | 2275 | |||
3 | A1 | 1505 | 1455 | 60 | A1 | 1395 | |||
4 | A1 | 864 | 835 | -55 | A1 | 890 | |||
5 | A1 | 541 | 523 | -59 | A1 | 582 | |||
6 | A1 | 136 | 131 | -36 | A1 | 167 | |||
7 | A2 | 1269 | 1226 | 6 | A2 | 1220 | |||
8 | A2 | 321 | 310 | -57 | A2 | 367 | |||
9 | B1 | 3158 | 3052 | 84 | B1 | 2968 | |||
10 | B1 | 974 | 941 | 8 | B1 | 933 | |||
11 | B1 | 301 | 291 | -46 | B1 | 337 | |||
12 | B2 | 2029 | 1960 | -315 | B2 | 2275 | |||
13 | B2 | 1379 | 1332 | 14 | B2 | 1318 | |||
14 | B2 | 955 | 923 | -59 | B2 | 982 | |||
15 | B2 | 331 | 320 | -46 | 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.