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 | 3180 | 3057 | 39 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3075 | 2957 | 21 | A1 | 2936 | |||
3 | A1 | 1450 | 1394 | -57 | A1 | 1451 | |||
4 | A1 | 1339 | 1287 | -50 | A1 | 1337 | |||
5 | A1 | 1166 | 1121 | 0 | A1 | 1121 | |||
6 | A1 | 1005 | 966 | -47 | A1 | 1013 | |||
7 | A1 | 688 | 662 | -41 | A1 | 703 | |||
8 | A1 | 483 | 465 | -31 | A1 | 496 | |||
9 | A1 | 266 | 255 | -39 | A1 | 294 | |||
10 | A2 | 3184 | 3062 | 38 | A2 | 3024 | |||
11 | A2 | 1438 | 1383 | -22 | A2 | 1405 | |||
12 | A2 | 925 | 890 | -47 | A2 | 937 | |||
13 | A2 | 291 | 280 | -46 | A2 | 326 | |||
14 | A2 | 181 | 174 | A2 | CH3 torsion | ||||
15 | B1 | 3189 | 3066 | 41 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1456 | 1400 | -28 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1351 | 1299 | 30 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 983 | 946 | -40 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 352 | 338 | -58 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 212 | 204 | -58 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3179 | 3056 | 39 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3073 | 2954 | 18 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1439 | 1383 | -55 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1322 | 1271 | -51 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 939 | 903 | -55 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 748 | 719 | -52 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 451 | 434 | -31 | 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.