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 | 3098 | 3098 | 80 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 2996 | 2996 | 60 | A1 | 2936 | |||
3 | A1 | 1407 | 1407 | -44 | A1 | 1451 | |||
4 | A1 | 1286 | 1286 | -51 | A1 | 1337 | |||
5 | A1 | 1128 | 1128 | 7 | A1 | 1121 | |||
6 | A1 | 966 | 966 | -47 | A1 | 1013 | |||
7 | A1 | 646 | 646 | -57 | A1 | 703 | |||
8 | A1 | 467 | 467 | -29 | A1 | 496 | |||
9 | A1 | 259 | 259 | -35 | A1 | 294 | |||
10 | A2 | 3101 | 3101 | 77 | A2 | 3024 | |||
11 | A2 | 1394 | 1394 | -11 | A2 | 1405 | |||
12 | A2 | 888 | 888 | -49 | A2 | 937 | |||
13 | A2 | 282 | 282 | -44 | A2 | 326 | |||
14 | A2 | 174 | 174 | A2 | CH3 torsion | ||||
15 | B1 | 3105 | 3105 | 80 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1412 | 1412 | -16 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1319 | 1319 | 50 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 945 | 945 | -41 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 343 | 343 | -53 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 206 | 206 | -56 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3097 | 3097 | 80 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 2994 | 2994 | 58 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1396 | 1396 | -42 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1270 | 1270 | -52 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 899 | 899 | -59 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 705 | 705 | -66 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 435 | 435 | -30 | 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.