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 | 3111 | 3079 | 61 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3000 | 2969 | 33 | A1 | 2936 | |||
3 | A1 | 1408 | 1393 | -58 | A1 | 1451 | |||
4 | A1 | 1282 | 1269 | -68 | A1 | 1337 | |||
5 | A1 | 1126 | 1114 | -7 | A1 | 1121 | |||
6 | A1 | 961 | 952 | -61 | A1 | 1013 | |||
7 | A1 | 643 | 636 | -67 | A1 | 703 | |||
8 | A1 | 460 | 456 | -40 | A1 | 496 | |||
9 | A1 | 258 | 255 | -39 | A1 | 294 | |||
10 | A2 | 3111 | 3079 | 55 | A2 | 3024 | |||
11 | A2 | 1392 | 1378 | -27 | A2 | 1405 | |||
12 | A2 | 879 | 870 | -67 | A2 | 937 | |||
13 | A2 | 271 | 268 | -58 | A2 | 326 | |||
14 | A2 | 171 | 169 | A2 | CH3 torsion | ||||
15 | B1 | 3115 | 3083 | 58 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1412 | 1398 | -30 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1328 | 1314 | 45 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 937 | 927 | -59 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 333 | 330 | -66 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 202 | 200 | -62 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3110 | 3078 | 61 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 2998 | 2967 | 31 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1397 | 1382 | -56 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1264 | 1251 | -71 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 895 | 886 | -72 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 697 | 690 | -81 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 426 | 422 | -43 | 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.