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 | 3182 | 3044 | 26 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3077 | 2943 | 7 | A1 | 2936 | |||
3 | A1 | 1455 | 1392 | -59 | A1 | 1451 | |||
4 | A1 | 1351 | 1293 | -44 | A1 | 1337 | |||
5 | A1 | 1182 | 1131 | 10 | A1 | 1121 | |||
6 | A1 | 1011 | 967 | -46 | A1 | 1013 | |||
7 | A1 | 687 | 658 | -45 | A1 | 703 | |||
8 | A1 | 489 | 468 | -28 | A1 | 496 | |||
9 | A1 | 271 | 259 | -35 | A1 | 294 | |||
10 | A2 | 3185 | 3047 | 23 | A2 | 3024 | |||
11 | A2 | 1456 | 1393 | -12 | A2 | 1405 | |||
12 | A2 | 936 | 895 | -42 | A2 | 937 | |||
13 | A2 | 300 | 287 | -39 | A2 | 326 | |||
14 | A2 | 179 | 172 | A2 | CH3 torsion | ||||
15 | B1 | 3189 | 3051 | 26 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1474 | 1410 | -18 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1370 | 1310 | 41 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 993 | 950 | -36 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 361 | 345 | -51 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 216 | 206 | -56 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3181 | 3043 | 26 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3075 | 2941 | 5 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1445 | 1382 | -56 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1337 | 1279 | -43 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 945 | 904 | -54 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 747 | 715 | -56 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 457 | 437 | -28 | 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.