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 | 3109 | 3109 | 173 | A1 | 2936 | |||
3 | A1 | 1514 | 1514 | 63 | A1 | 1451 | |||
4 | A1 | 1433 | 1433 | 96 | A1 | 1337 | |||
5 | A1 | 1105 | 1105 | -16 | A1 | 1121 | |||
6 | A1 | 803 | 803 | -210 | A1 | 1013 | |||
7 | A1 | 610 | 610 | -93 | A1 | 703 | |||
8 | A1 | 354 | 354 | -142 | A1 | 496 | |||
9 | A1 | 225 | 225 | -69 | A1 | 294 | |||
10 | A2 | 3230 | 3230 | 206 | A2 | 3024 | |||
11 | A2 | 1517 | 1517 | 112 | A2 | 1405 | |||
12 | A2 | 1015 | 1015 | 78 | A2 | 937 | |||
13 | A2 | 217 | 217 | -109 | A2 | 326 | |||
14 | A2 | 156 | 156 | A2 | CH3 torsion | ||||
15 | B1 | 3232 | 3232 | 207 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1527 | 1527 | 99 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1107 | 1107 | -162 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 919 | 919 | -67 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 277 | 277 | -119 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 176 | 176 | -86 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3232 | 3232 | 215 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3108 | 3108 | 172 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1506 | 1506 | 68 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1410 | 1410 | 88 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 1014 | 1014 | 56 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 712 | 712 | -59 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 314 | 314 | -151 | 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.