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 | 3121 | 3102 | 84 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 2997 | 2979 | 43 | A1 | 2936 | |||
3 | A1 | 1374 | 1365 | -86 | A1 | 1451 | |||
4 | A1 | 1247 | 1239 | -98 | A1 | 1337 | |||
5 | A1 | 1047 | 1040 | -81 | A1 | 1121 | |||
6 | A1 | 944 | 939 | -74 | A1 | 1013 | |||
7 | A1 | 616 | 612 | -91 | A1 | 703 | |||
8 | A1 | 422 | 419 | -77 | A1 | 496 | |||
9 | A1 | 247 | 246 | -48 | A1 | 294 | |||
10 | A2 | 3119 | 3100 | 76 | A2 | 3024 | |||
11 | A2 | 1362 | 1354 | -51 | A2 | 1405 | |||
12 | A2 | 867 | 862 | -75 | A2 | 937 | |||
13 | A2 | 261 | 259 | -67 | A2 | 326 | |||
14 | A2 | 150 | 149 | A2 | CH3 torsion | ||||
15 | B1 | 3122 | 3103 | 78 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1381 | 1372 | -56 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1210 | 1202 | -67 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 917 | 912 | -74 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 317 | 315 | -81 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 184 | 183 | -79 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3120 | 3101 | 84 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 2995 | 2976 | 40 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1363 | 1354 | -84 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1228 | 1221 | -101 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 882 | 876 | -82 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 675 | 671 | -100 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 404 | 402 | -63 | 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.