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 | 3185 | 3051 | 33 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3081 | 2952 | 16 | A1 | 2936 | |||
3 | A1 | 1457 | 1396 | -55 | A1 | 1451 | |||
4 | A1 | 1345 | 1289 | -48 | A1 | 1337 | |||
5 | A1 | 1165 | 1117 | -4 | A1 | 1121 | |||
6 | A1 | 1008 | 966 | -47 | A1 | 1013 | |||
7 | A1 | 684 | 655 | -48 | A1 | 703 | |||
8 | A1 | 483 | 463 | -33 | A1 | 496 | |||
9 | A1 | 266 | 254 | -40 | A1 | 294 | |||
10 | A2 | 3189 | 3056 | 32 | A2 | 3024 | |||
11 | A2 | 1446 | 1385 | -20 | A2 | 1405 | |||
12 | A2 | 929 | 890 | -47 | A2 | 937 | |||
13 | A2 | 291 | 279 | -47 | A2 | 326 | |||
14 | A2 | 181 | 174 | A2 | CH3 torsion | ||||
15 | B1 | 3193 | 3060 | 35 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1464 | 1402 | -26 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1349 | 1293 | 24 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 987 | 946 | -40 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 352 | 337 | -59 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 212 | 203 | -59 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3184 | 3050 | 33 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3079 | 2950 | 14 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1446 | 1385 | -53 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1329 | 1273 | -49 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 942 | 903 | -55 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 746 | 715 | -56 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 451 | 432 | -33 | 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.