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 | 3199 | 3055 | 37 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3092 | 2953 | 17 | A1 | 2936 | |||
3 | A1 | 1475 | 1409 | -42 | A1 | 1451 | |||
4 | A1 | 1362 | 1301 | -36 | A1 | 1337 | |||
5 | A1 | 1172 | 1120 | -1 | A1 | 1121 | |||
6 | A1 | 1012 | 966 | -47 | A1 | 1013 | |||
7 | A1 | 685 | 654 | -49 | A1 | 703 | |||
8 | A1 | 486 | 464 | -32 | A1 | 496 | |||
9 | A1 | 271 | 258 | -36 | A1 | 294 | |||
10 | A2 | 3202 | 3058 | 34 | A2 | 3024 | |||
11 | A2 | 1461 | 1395 | -10 | A2 | 1405 | |||
12 | A2 | 933 | 891 | -46 | A2 | 937 | |||
13 | A2 | 288 | 275 | -51 | A2 | 326 | |||
14 | A2 | 175 | 167 | A2 | CH3 torsion | ||||
15 | B1 | 3206 | 3062 | 37 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1480 | 1413 | -15 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1375 | 1313 | 44 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 992 | 948 | -38 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 352 | 336 | -60 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 208 | 199 | -63 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3198 | 3054 | 37 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3090 | 2951 | 15 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1465 | 1399 | -39 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1346 | 1285 | -37 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 947 | 904 | -54 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 745 | 712 | -59 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 451 | 431 | -34 | 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.