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 | 3103 | 3086 | 68 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 2998 | 2982 | 46 | A1 | 2936 | |||
3 | A1 | 1428 | 1421 | -30 | A1 | 1451 | |||
4 | A1 | 1308 | 1301 | -36 | A1 | 1337 | |||
5 | A1 | 1057 | 1051 | -70 | A1 | 1121 | |||
6 | A1 | 966 | 961 | -52 | A1 | 1013 | |||
7 | A1 | 594 | 591 | -112 | A1 | 703 | |||
8 | A1 | 432 | 430 | -66 | A1 | 496 | |||
9 | A1 | 247 | 246 | -48 | A1 | 294 | |||
10 | A2 | 3102 | 3085 | 61 | A2 | 3024 | |||
11 | A2 | 1420 | 1412 | 7 | A2 | 1405 | |||
12 | A2 | 906 | 902 | -35 | A2 | 937 | |||
13 | A2 | 266 | 264 | -62 | A2 | 326 | |||
14 | A2 | 174 | 173 | A2 | CH3 torsion | ||||
15 | B1 | 3106 | 3089 | 64 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1434 | 1426 | -2 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1217 | 1210 | -59 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 955 | 950 | -36 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 328 | 327 | -69 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 202 | 201 | -61 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3101 | 3085 | 68 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 2995 | 2979 | 43 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1419 | 1411 | -27 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1289 | 1282 | -40 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 913 | 908 | -50 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 671 | 667 | -104 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 405 | 403 | -62 | 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.