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 | 1674 | 1549 | -200 | A1 | 1749 | |||
2 | A1 | 1028 | 951 | -81 | A1 | 1032 | |||
3 | A1 | 569 | 526 | -96 | A1 | 622 | |||
4 | A1 | 390 | 361 | -73 | A1 | 434 | |||
5 | A1 | 222 | 205 | -53 | A1 | 258 | |||
6 | A2 | 134 | 124 | -43 | A2 | 167 | |||
7 | B1 | 474 | 438 | -126 | B1 | 564 | B1 and B2 switched | ||
8 | B1 | 241 | 223 | -100 | B1 | 323 | B1 and B2 switched | ||
9 | B2 | 1381 | 1277 | -50 | B2 | 1327 | B1 and B2 switched | ||
10 | B2 | 987 | 913 | -76 | B2 | 989 | B1 and B2 switched | ||
11 | B2 | 418 | 387 | -72 | B2 | 459 | B1 and B2 switched | ||
12 | B2 | 145 | 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.