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 | A' | 3119 | 3084 | 47 | A' | 3037 | |||
2 | A' | 2982 | 2948 | -2 | A' | 2950 | |||
3 | A' | 1644 | 1625 | 11 | A' | 1613 | |||
4 | A' | 1437 | 1420 | -34 | A' | 1454 | |||
5 | A' | 1381 | 1366 | -42 | A' | 1408 | |||
6 | A' | 1131 | 1118 | -121 | A' | 1239 | |||
7 | A' | 959 | 948 | -43 | A' | 991 | |||
8 | A' | 822 | 813 | -25 | A' | 838 | |||
9 | A' | 566 | 560 | -67 | A' | 627 | |||
10 | A' | 324 | 320 | -26 | A' | 346 | |||
11 | A" | 3060 | 3025 | 34 | A" | 2991 | |||
12 | A" | 1423 | 1407 | -31 | A" | 1438 | |||
13 | A" | 1108 | 1095 | -48 | A" | 1143 | |||
14 | A" | 371 | 367 | A" | |||||
15 | A" | 148 | 147 | -39 | A" | 186 |
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.