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 | 3137 | 3076 | 58 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3028 | 2969 | 33 | A1 | 2936 | |||
3 | A1 | 1462 | 1433 | -18 | A1 | 1451 | |||
4 | A1 | 1344 | 1318 | -19 | A1 | 1337 | |||
5 | A1 | 1106 | 1085 | -36 | A1 | 1121 | |||
6 | A1 | 996 | 977 | -36 | A1 | 1013 | |||
7 | A1 | 630 | 618 | -85 | A1 | 703 | |||
8 | A1 | 458 | 449 | -47 | A1 | 496 | |||
9 | A1 | 259 | 254 | -40 | A1 | 294 | |||
10 | A2 | 3133 | 3072 | 48 | A2 | 3024 | |||
11 | A2 | 1450 | 1422 | 17 | A2 | 1405 | |||
12 | A2 | 930 | 912 | -25 | A2 | 937 | |||
13 | A2 | 269 | 263 | -63 | A2 | 326 | |||
14 | A2 | 179 | 176 | A2 | CH3 torsion | ||||
15 | B1 | 3138 | 3076 | 51 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1466 | 1437 | 9 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1296 | 1270 | 1 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 983 | 964 | -22 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 342 | 336 | -60 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 211 | 206 | -56 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3136 | 3075 | 58 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3025 | 2966 | 30 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1453 | 1424 | -14 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1325 | 1299 | -23 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 938 | 920 | -38 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 702 | 688 | -83 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 419 | 411 | -54 | 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.