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 | 3233 | 3233 | 215 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3120 | 3120 | 184 | A1 | 2936 | |||
3 | A1 | 1526 | 1526 | 75 | A1 | 1451 | |||
4 | A1 | 1402 | 1402 | 65 | A1 | 1337 | |||
5 | A1 | 1066 | 1066 | -55 | A1 | 1121 | |||
6 | A1 | 912 | 912 | -101 | A1 | 1013 | |||
7 | A1 | 557 | 557 | -146 | A1 | 703 | |||
8 | A1 | 402 | 402 | -94 | A1 | 496 | |||
9 | A1 | 243 | 243 | -51 | A1 | 294 | |||
10 | A2 | 3233 | 3233 | 209 | A2 | 3024 | |||
11 | A2 | 1526 | 1526 | 121 | A2 | 1405 | |||
12 | A2 | 952 | 952 | 15 | A2 | 937 | |||
13 | A2 | 200 | 200 | -126 | A2 | 326 | |||
14 | A2 | 135 | 135 | A2 | CH3 torsion | ||||
15 | B1 | 3236 | 3236 | 211 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1540 | 1540 | 112 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1153 | 1153 | -116 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 973 | 973 | -13 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 280 | 280 | -116 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 165 | 165 | -97 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3232 | 3232 | 215 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3117 | 3117 | 181 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1515 | 1515 | 77 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1378 | 1378 | 56 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 966 | 966 | 8 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 628 | 628 | -143 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 317 | 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.