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 | 3381 | 3053 | 35 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3256 | 2940 | 4 | A1 | 2936 | |||
3 | A1 | 1601 | 1446 | -5 | A1 | 1451 | |||
4 | A1 | 1535 | 1386 | 49 | A1 | 1337 | |||
5 | A1 | 1189 | 1074 | -47 | A1 | 1121 | |||
6 | A1 | 763 | 689 | -324 | A1 | 1013 | |||
7 | A1 | 610 | 550 | -153 | A1 | 703 | |||
8 | A1 | 334 | 302 | -194 | A1 | 496 | |||
9 | A1 | 242 | 219 | -75 | A1 | 294 | |||
10 | A2 | 3382 | 3053 | 29 | A2 | 3024 | |||
11 | A2 | 1605 | 1449 | 44 | A2 | 1405 | |||
12 | A2 | 1100 | 993 | 56 | A2 | 937 | |||
13 | A2 | 230 | 208 | -118 | A2 | 326 | |||
14 | A2 | 155 | 140 | A2 | CH3 torsion | ||||
15 | B1 | 3384 | 3055 | 30 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1616 | 1459 | 31 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1174 | 1060 | -209 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 852 | 770 | -216 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 282 | 255 | -141 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 175 | 158 | -104 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3380 | 3052 | 35 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3254 | 2938 | 2 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1591 | 1437 | -1 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1511 | 1364 | 42 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 1087 | 981 | 23 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 776 | 700 | -71 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 313 | 283 | -182 | 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.