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 | 1794 | 1726 | -23 | A1 | 1749 | |||
2 | A1 | 1039 | 1000 | -32 | A1 | 1032 | |||
3 | A1 | 608 | 585 | -37 | A1 | 622 | |||
4 | A1 | 421 | 405 | -29 | A1 | 434 | |||
5 | A1 | 257 | 247 | -11 | A1 | 258 | |||
6 | A2 | 159 | 153 | -14 | A2 | 167 | |||
7 | B1 | 648 | 623 | 59 | B1 | 564 | B1 and B2 switched | ||
8 | B1 | 334 | 321 | -2 | B1 | 323 | B1 and B2 switched | ||
9 | B2 | 1366 | 1314 | -13 | B2 | 1327 | B1 and B2 switched | ||
10 | B2 | 936 | 900 | -89 | B2 | 989 | B1 and B2 switched | ||
11 | B2 | 463 | 445 | -14 | B2 | 459 | B1 and B2 switched | ||
12 | B2 | 184 | 177 | -15 | 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.