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 | 3179 | 3049 | 31 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3082 | 2956 | 20 | A1 | 2936 | |||
3 | A1 | 1477 | 1416 | -35 | A1 | 1451 | |||
4 | A1 | 1359 | 1303 | -34 | A1 | 1337 | |||
5 | A1 | 1141 | 1095 | -26 | A1 | 1121 | |||
6 | A1 | 1014 | 973 | -40 | A1 | 1013 | |||
7 | A1 | 675 | 647 | -56 | A1 | 703 | |||
8 | A1 | 474 | 455 | -41 | A1 | 496 | |||
9 | A1 | 266 | 255 | -39 | A1 | 294 | |||
10 | A2 | 3183 | 3052 | 28 | A2 | 3024 | |||
11 | A2 | 1465 | 1405 | -0 | A2 | 1405 | |||
12 | A2 | 941 | 902 | -35 | A2 | 937 | |||
13 | A2 | 292 | 280 | -46 | A2 | 326 | |||
14 | A2 | 174 | 167 | A2 | CH3 torsion | ||||
15 | B1 | 3187 | 3057 | 32 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1481 | 1421 | -7 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1319 | 1265 | -4 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 995 | 955 | -31 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 351 | 337 | -59 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 208 | 200 | -62 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3178 | 3048 | 31 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3080 | 2954 | 18 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1466 | 1406 | -32 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1344 | 1289 | -33 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 950 | 911 | -47 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 742 | 711 | -60 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 446 | 428 | -37 | 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.