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' | 3297 | 3169 | ||||||
2 | A' | 3166 | 3044 | ||||||
3 | A' | 3047 | 2929 | 101 | A' | 2828 | CH stretch | ||
4 | A' | 1486 | 1428 | -100 | A' | 1528 | CCO stretch | ||
5 | A' | 1457 | 1400 | -86 | A' | 1486 | CH2 scissors | ||
6 | A' | 1334 | 1283 | -93 | A' | 1376 | OCH deform | ||
7 | A' | 1177 | 1132 | -11 | A' | 1143 | CC stretch | ||
8 | A' | 997 | 958 | 1 | A' | 957 | CC stretch | ||
9 | A' | 497 | 478 | -22 | A' | 500 | CCO bend | ||
10 | A" | 989 | 951 | 248 | A" | 703 | CHO wag | ||
11 | A" | 844 | 811 | 254 | A" | 557 | CH2 wag | ||
12 | A" | 492 | 473 | 69 | A" | 404 | Torsion |
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.