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 | 3227 | 3118 | 100 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3069 | 2965 | 29 | A1 | 2936 | |||
3 | A1 | 1462 | 1413 | -38 | A1 | 1451 | |||
4 | A1 | 1398 | 1351 | 14 | A1 | 1337 | |||
5 | A1 | 1075 | 1039 | -82 | A1 | 1121 | |||
6 | A1 | 790 | 764 | -249 | A1 | 1013 | |||
7 | A1 | 585 | 566 | -137 | A1 | 703 | |||
8 | A1 | 330 | 319 | -177 | A1 | 496 | |||
9 | A1 | 210 | 203 | -91 | A1 | 294 | |||
10 | A2 | 3227 | 3118 | 94 | A2 | 3024 | |||
11 | A2 | 1471 | 1422 | 17 | A2 | 1405 | |||
12 | A2 | 995 | 961 | 24 | A2 | 937 | |||
13 | A2 | 235 | 227 | -99 | A2 | 326 | |||
14 | A2 | 129 | 125 | A2 | CH3 torsion | ||||
15 | B1 | 3229 | 3120 | 95 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1479 | 1430 | 2 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1067 | 1031 | -238 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 895 | 865 | -121 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 270 | 261 | -135 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 161 | 155 | -107 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3225 | 3117 | 100 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3068 | 2964 | 28 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1454 | 1405 | -33 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1369 | 1323 | 1 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 988 | 955 | -3 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 679 | 656 | -115 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 328 | 317 | -148 | 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.