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 | 3277 | 3084 | 66 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3172 | 2986 | 50 | A1 | 2936 | |||
3 | A1 | 1560 | 1469 | 18 | A1 | 1451 | |||
4 | A1 | 1473 | 1387 | 49 | A1 | 1337 | |||
5 | A1 | 1121 | 1055 | -66 | A1 | 1121 | |||
6 | A1 | 896 | 843 | -170 | A1 | 1013 | |||
7 | A1 | 623 | 587 | -116 | A1 | 703 | |||
8 | A1 | 418 | 393 | -103 | A1 | 496 | |||
9 | A1 | 260 | 245 | -49 | A1 | 294 | |||
10 | A2 | 3280 | 3087 | 63 | A2 | 3024 | |||
11 | A2 | 1561 | 1469 | 64 | A2 | 1405 | |||
12 | A2 | 1013 | 954 | 17 | A2 | 937 | |||
13 | A2 | 220 | 207 | -119 | A2 | 326 | |||
14 | A2 | 149 | 140 | A2 | CH3 torsion | ||||
15 | B1 | 3283 | 3090 | 65 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1576 | 1483 | 55 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1171 | 1102 | -167 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 1009 | 950 | -36 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 296 | 278 | -118 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 179 | 168 | -94 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3276 | 3084 | 67 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3168 | 2982 | 46 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1549 | 1458 | 20 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1449 | 1364 | 42 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 1021 | 961 | 3 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 707 | 666 | -105 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 337 | 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.