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 | 1773 | 1582 | -167 | A1 | 1749 | |||
2 | A1 | 1078 | 962 | -70 | A1 | 1032 | |||
3 | A1 | 596 | 532 | -90 | A1 | 622 | |||
4 | A1 | 407 | 364 | -70 | A1 | 434 | |||
5 | A1 | 230 | 205 | -53 | A1 | 258 | |||
6 | A2 | 144 | 129 | -38 | A2 | 167 | |||
7 | B1 | 529 | 472 | -92 | B1 | 564 | B1 and B2 switched | ||
8 | B1 | 277 | 247 | -76 | B1 | 323 | B1 and B2 switched | ||
9 | B2 | 1446 | 1291 | -36 | B2 | 1327 | B1 and B2 switched | ||
10 | B2 | 1049 | 936 | -53 | B2 | 989 | B1 and B2 switched | ||
11 | B2 | 440 | 393 | -66 | B2 | 459 | B1 and B2 switched | ||
12 | B2 | 150 | 134 | -58 | 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.