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 | 3189 | 3060 | 42 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3082 | 2957 | 21 | A1 | 2936 | |||
3 | A1 | 1454 | 1395 | -56 | A1 | 1451 | |||
4 | A1 | 1356 | 1301 | -36 | A1 | 1337 | |||
5 | A1 | 1155 | 1108 | -13 | A1 | 1121 | |||
6 | A1 | 1013 | 972 | -41 | A1 | 1013 | |||
7 | A1 | 687 | 659 | -44 | A1 | 703 | |||
8 | A1 | 481 | 462 | -34 | A1 | 496 | |||
9 | A1 | 271 | 260 | -34 | A1 | 294 | |||
10 | A2 | 3194 | 3065 | 41 | A2 | 3024 | |||
11 | A2 | 1439 | 1380 | -25 | A2 | 1405 | |||
12 | A2 | 932 | 894 | -43 | A2 | 937 | |||
13 | A2 | 292 | 280 | -46 | A2 | 326 | |||
14 | A2 | 183 | 176 | A2 | CH3 torsion | ||||
15 | B1 | 3198 | 3068 | 43 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1455 | 1396 | -32 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1348 | 1294 | 25 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 996 | 955 | -31 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 356 | 342 | -54 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 216 | 207 | -55 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3188 | 3058 | 41 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3079 | 2954 | 18 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1443 | 1384 | -54 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1336 | 1282 | -40 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 951 | 913 | -45 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 749 | 718 | -53 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 454 | 436 | -29 | 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.