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' | 3130 | 3077 | 40 | A' | 3037 | |||
2 | A' | 2997 | 2945 | -5 | A' | 2950 | |||
3 | A' | 1658 | 1630 | 17 | A' | 1613 | |||
4 | A' | 1460 | 1435 | -20 | A' | 1454 | |||
5 | A' | 1406 | 1382 | -26 | A' | 1408 | |||
6 | A' | 1148 | 1128 | -111 | A' | 1239 | |||
7 | A' | 947 | 931 | -60 | A' | 991 | |||
8 | A' | 817 | 803 | -35 | A' | 838 | |||
9 | A' | 537 | 528 | -99 | A' | 627 | |||
10 | A' | 323 | 318 | -28 | A' | 346 | |||
11 | A" | 3076 | 3023 | 33 | A" | 2991 | |||
12 | A" | 1449 | 1424 | -15 | A" | 1438 | |||
13 | A" | 1124 | 1104 | -38 | A" | 1143 | |||
14 | A" | 362 | 356 | A" | |||||
15 | A" | 154 | 151 | -35 | 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.