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 | 3196 | 3063 | 45 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3084 | 2956 | 20 | A1 | 2936 | |||
3 | A1 | 1466 | 1405 | -46 | A1 | 1451 | |||
4 | A1 | 1364 | 1307 | -30 | A1 | 1337 | |||
5 | A1 | 1152 | 1104 | -17 | A1 | 1121 | |||
6 | A1 | 1015 | 973 | -40 | A1 | 1013 | |||
7 | A1 | 677 | 649 | -54 | A1 | 703 | |||
8 | A1 | 479 | 459 | -37 | A1 | 496 | |||
9 | A1 | 267 | 255 | -39 | A1 | 294 | |||
10 | A2 | 3198 | 3065 | 41 | A2 | 3024 | |||
11 | A2 | 1454 | 1394 | -11 | A2 | 1405 | |||
12 | A2 | 942 | 902 | -35 | A2 | 937 | |||
13 | A2 | 281 | 269 | -57 | A2 | 326 | |||
14 | A2 | 188 | 180 | A2 | CH3 torsion | ||||
15 | B1 | 3201 | 3068 | 43 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1472 | 1410 | -18 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1348 | 1292 | 23 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 1000 | 959 | -27 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 354 | 340 | -56 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 218 | 209 | -53 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3195 | 3062 | 45 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3081 | 2953 | 17 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1456 | 1395 | -43 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1344 | 1288 | -34 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 954 | 914 | -44 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 746 | 715 | -56 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 442 | 424 | -41 | 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.