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 | 3208 | 3074 | 56 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3084 | 2956 | 20 | A1 | 2936 | |||
3 | A1 | 1429 | 1369 | -82 | A1 | 1451 | |||
4 | A1 | 1315 | 1261 | -76 | A1 | 1337 | |||
5 | A1 | 1107 | 1061 | -60 | A1 | 1121 | |||
6 | A1 | 991 | 950 | -63 | A1 | 1013 | |||
7 | A1 | 670 | 642 | -61 | A1 | 703 | |||
8 | A1 | 452 | 433 | -63 | A1 | 496 | |||
9 | A1 | 261 | 250 | -44 | A1 | 294 | |||
10 | A2 | 3208 | 3075 | 51 | A2 | 3024 | |||
11 | A2 | 1418 | 1358 | -47 | A2 | 1405 | |||
12 | A2 | 912 | 874 | -63 | A2 | 937 | |||
13 | A2 | 279 | 267 | -59 | A2 | 326 | |||
14 | A2 | 164 | 158 | A2 | CH3 torsion | ||||
15 | B1 | 3212 | 3078 | 53 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1436 | 1377 | -51 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1276 | 1222 | -47 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 966 | 926 | -60 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 336 | 322 | -74 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 199 | 191 | -71 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3207 | 3073 | 56 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3082 | 2953 | 17 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1418 | 1359 | -79 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1297 | 1243 | -79 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 928 | 889 | -69 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 732 | 701 | -70 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 433 | 415 | -50 | 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.