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 | 3127 | 3069 | 51 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3010 | 2954 | 18 | A1 | 2936 | |||
3 | A1 | 1398 | 1372 | -79 | A1 | 1451 | |||
4 | A1 | 1293 | 1269 | -68 | A1 | 1337 | |||
5 | A1 | 1143 | 1121 | 0 | A1 | 1121 | |||
6 | A1 | 976 | 958 | -55 | A1 | 1013 | |||
7 | A1 | 678 | 666 | -37 | A1 | 703 | |||
8 | A1 | 467 | 458 | -38 | A1 | 496 | |||
9 | A1 | 259 | 254 | -40 | A1 | 294 | |||
10 | A2 | 3128 | 3069 | 45 | A2 | 3024 | |||
11 | A2 | 1383 | 1358 | -47 | A2 | 1405 | |||
12 | A2 | 891 | 874 | -63 | A2 | 937 | |||
13 | A2 | 269 | 264 | -62 | A2 | 326 | |||
14 | A2 | 188 | 185 | A2 | CH3 torsion | ||||
15 | B1 | 3131 | 3072 | 47 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1405 | 1379 | -49 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1344 | 1319 | 50 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 954 | 936 | -50 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 343 | 337 | -59 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 220 | 216 | -46 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3126 | 3068 | 51 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3008 | 2952 | 16 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1386 | 1360 | -78 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1273 | 1249 | -73 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 914 | 897 | -61 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 733 | 720 | -51 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 427 | 419 | -46 | 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.