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 | A1 | 3196 | 3196 | 178 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3077 | 3077 | 141 | A1 | 2936 | |||
3 | A1 | 1439 | 1439 | -12 | A1 | 1451 | |||
4 | A1 | 1321 | 1321 | -16 | A1 | 1337 | |||
5 | A1 | 1080 | 1080 | -41 | A1 | 1121 | |||
6 | A1 | 988 | 988 | -25 | A1 | 1013 | |||
7 | A1 | 653 | 653 | -50 | A1 | 703 | |||
8 | A1 | 441 | 441 | -55 | A1 | 496 | |||
9 | A1 | 258 | 258 | -36 | A1 | 294 | |||
10 | A2 | 3196 | 3196 | 172 | A2 | 3024 | |||
11 | A2 | 1429 | 1429 | 24 | A2 | 1405 | |||
12 | A2 | 918 | 918 | -19 | A2 | 937 | |||
13 | A2 | 277 | 277 | -49 | A2 | 326 | |||
14 | A2 | 161 | 161 | A2 | CH3 torsion | ||||
15 | B1 | 3199 | 3199 | 174 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1446 | 1446 | 18 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1237 | 1237 | -32 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 968 | 968 | -18 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 334 | 334 | -62 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 194 | 194 | -68 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3195 | 3195 | 178 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3074 | 3074 | 138 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1429 | 1429 | -9 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1304 | 1304 | -18 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 932 | 932 | -26 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 721 | 721 | -50 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 425 | 425 | -40 | B2 | 465 | B1 & B2 reversed |
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.