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' | 3148 | 3039 | 64 | A' | 2975 | CH3 Asym str | ||
2 | A' | 3140 | 3031 | 56 | A' | 2975 | CH3 Asym str | ||
3 | A' | 3027 | 2922 | 4 | A' | 2918 | CH3 sym str | ||
4 | A' | 2274 | 2195 | -93 | A' | 2288 | PH str | ||
5 | A' | 1514 | 1462 | 15 | A' | 1447 | CH3 asym def | ||
6 | A' | 1507 | 1454 | 20 | A' | 1434 | CH3 asym def | ||
7 | A' | 1413 | 1364 | 67 | A' | 1297 | CH3 sym def | ||
8 | A' | 1062 | 1025 | 18 | A' | 1007 | PH ip bend | ||
9 | A' | 1016 | 981 | -5 | A' | 986 | CH3 rock | ||
10 | A' | 732 | 707 | -7 | A' | 714 | CH3 wag | ||
11 | A' | 634 | 612 | -48 | A' | 660 | PC2 sym str | ||
12 | A' | 251 | 243 | -18 | A' | 261 | PC2 deform | ||
13 | A' | 177 | 170 | -21 | A' | 191 | CH3 torsion | ||
14 | A" | 3148 | 3039 | 54 | A" | 2985 | CH3 aym str | ||
15 | A" | 3141 | 3032 | 47 | A" | 2985 | CH3 aym str | ||
16 | A" | 3030 | 2924 | 1 | A" | 2923 | CH3 sym str | ||
17 | A" | 1504 | 1452 | 9 | A" | 1443 | CH3 asym def | ||
18 | A" | 1494 | 1442 | 19 | A" | 1423 | CH3 aysm def | ||
19 | A" | 1393 | 1344 | 60 | A" | 1284 | CH3 sym def | ||
20 | A" | 1058 | 1021 | 9 | A" | 1012 | PH oop bend | ||
21 | A" | 893 | 862 | 44 | A" | 818 | CH3 rock | ||
22 | A" | 750 | 724 | -1 | A" | 725 | CH3 wag | ||
23 | A" | 682 | 658 | -45 | A" | 703 | PC2 asym str | ||
24 | A" | 138 | 133 | -51 | A" | 184 | CH3 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.