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 | 3106 | 3077 | 59 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3000 | 2973 | 37 | A1 | 2936 | |||
3 | A1 | 1409 | 1396 | -55 | A1 | 1451 | |||
4 | A1 | 1297 | 1286 | -51 | A1 | 1337 | |||
5 | A1 | 1089 | 1079 | -42 | A1 | 1121 | |||
6 | A1 | 970 | 961 | -52 | A1 | 1013 | |||
7 | A1 | 629 | 623 | -80 | A1 | 703 | |||
8 | A1 | 450 | 446 | -50 | A1 | 496 | |||
9 | A1 | 258 | 256 | -38 | A1 | 294 | |||
10 | A2 | 3108 | 3080 | 56 | A2 | 3024 | |||
11 | A2 | 1394 | 1381 | -24 | A2 | 1405 | |||
12 | A2 | 892 | 884 | -53 | A2 | 937 | |||
13 | A2 | 274 | 271 | -55 | A2 | 326 | |||
14 | A2 | 174 | 172 | A2 | CH3 torsion | ||||
15 | B1 | 3112 | 3084 | 59 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1409 | 1397 | -31 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1276 | 1264 | -5 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 950 | 942 | -44 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 338 | 335 | -61 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 204 | 203 | -59 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3104 | 3076 | 59 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 2998 | 2971 | 35 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1398 | 1385 | -53 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1278 | 1266 | -56 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 909 | 901 | -57 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 692 | 686 | -85 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 423 | 420 | -45 | 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.