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' | 3161 | 3039 | 64 | A' | 2975 | CH3 Asym str | ||
2 | A' | 3157 | 3035 | 60 | A' | 2975 | CH3 Asym str | ||
3 | A' | 3052 | 2934 | 16 | A' | 2918 | CH3 sym str | ||
4 | A' | 2230 | 2144 | -144 | A' | 2288 | PH str | ||
5 | A' | 1506 | 1448 | 1 | A' | 1447 | CH3 asym def | ||
6 | A' | 1505 | 1447 | 13 | A' | 1434 | CH3 asym def | ||
7 | A' | 1381 | 1327 | 30 | A' | 1297 | CH3 sym def | ||
8 | A' | 1047 | 1006 | -1 | A' | 1007 | PH ip bend | ||
9 | A' | 1012 | 973 | -13 | A' | 986 | CH3 rock | ||
10 | A' | 731 | 703 | -11 | A' | 714 | CH3 wag | ||
11 | A' | 628 | 603 | -57 | A' | 660 | PC2 sym str | ||
12 | A' | 248 | 238 | -23 | A' | 261 | PC2 deform | ||
13 | A' | 174 | 167 | -24 | A' | 191 | CH3 torsion | ||
14 | A" | 3161 | 3038 | 53 | A" | 2985 | CH3 aym str | ||
15 | A" | 3156 | 3034 | 49 | A" | 2985 | CH3 aym str | ||
16 | A" | 3053 | 2935 | 12 | A" | 2923 | CH3 sym str | ||
17 | A" | 1497 | 1439 | -4 | A" | 1443 | CH3 asym def | ||
18 | A" | 1492 | 1435 | 12 | A" | 1423 | CH3 aysm def | ||
19 | A" | 1363 | 1310 | 26 | A" | 1284 | CH3 sym def | ||
20 | A" | 1043 | 1003 | -9 | A" | 1012 | PH oop bend | ||
21 | A" | 883 | 849 | 31 | A" | 818 | CH3 rock | ||
22 | A" | 753 | 724 | -1 | A" | 725 | CH3 wag | ||
23 | A" | 676 | 650 | -53 | A" | 703 | PC2 asym str | ||
24 | A" | 153 | 147 | -37 | 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.