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 | 1833 | 1755 | 6 | A1 | 1749 | |||
2 | A1 | 1085 | 1039 | 7 | A1 | 1032 | |||
3 | A1 | 646 | 619 | -3 | A1 | 622 | |||
4 | A1 | 445 | 426 | -8 | A1 | 434 | |||
5 | A1 | 254 | 244 | -14 | A1 | 258 | |||
6 | A2 | 159 | 152 | -15 | A2 | 167 | |||
7 | B1 | 632 | 605 | 41 | B1 | 564 | B1 and B2 switched | ||
8 | B1 | 331 | 317 | -6 | B1 | 323 | B1 and B2 switched | ||
9 | B2 | 1408 | 1348 | 21 | B2 | 1327 | B1 and B2 switched | ||
10 | B2 | 1012 | 969 | -20 | B2 | 989 | B1 and B2 switched | ||
11 | B2 | 467 | 448 | -11 | B2 | 459 | B1 and B2 switched | ||
12 | B2 | 176 | 169 | -23 | B2 | 192 | B1 and B2 switched |
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.