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 | 3244 | 3104 | 86 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3109 | 2975 | 39 | A1 | 2936 | |||
3 | A1 | 1518 | 1453 | 2 | A1 | 1451 | |||
4 | A1 | 1424 | 1362 | 25 | A1 | 1337 | |||
5 | A1 | 1095 | 1048 | -73 | A1 | 1121 | |||
6 | A1 | 871 | 833 | -180 | A1 | 1013 | |||
7 | A1 | 601 | 575 | -128 | A1 | 703 | |||
8 | A1 | 380 | 364 | -132 | A1 | 496 | |||
9 | A1 | 225 | 215 | -79 | A1 | 294 | |||
10 | A2 | 3242 | 3102 | 78 | A2 | 3024 | |||
11 | A2 | 1519 | 1453 | 48 | A2 | 1405 | |||
12 | A2 | 1002 | 958 | 21 | A2 | 937 | |||
13 | A2 | 220 | 211 | -115 | A2 | 326 | |||
14 | A2 | 160 | 153 | A2 | CH3 torsion | ||||
15 | B1 | 3244 | 3104 | 79 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1530 | 1463 | 35 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1116 | 1068 | -201 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 974 | 932 | -54 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 287 | 275 | -121 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 181 | 174 | -88 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3243 | 3103 | 86 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3108 | 2973 | 37 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1509 | 1444 | 6 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1400 | 1339 | 17 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 1010 | 966 | 8 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 692 | 663 | -108 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 333 | 319 | -146 | 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.