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 | 3101 | 3063 | 45 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 2993 | 2956 | 20 | A1 | 2936 | |||
3 | A1 | 1380 | 1363 | -88 | A1 | 1451 | |||
4 | A1 | 1282 | 1267 | -70 | A1 | 1337 | |||
5 | A1 | 1131 | 1117 | -4 | A1 | 1121 | |||
6 | A1 | 968 | 956 | -57 | A1 | 1013 | |||
7 | A1 | 671 | 663 | -40 | A1 | 703 | |||
8 | A1 | 462 | 456 | -40 | A1 | 496 | |||
9 | A1 | 262 | 258 | -36 | A1 | 294 | |||
10 | A2 | 3107 | 3069 | 45 | A2 | 3024 | |||
11 | A2 | 1361 | 1345 | -60 | A2 | 1405 | |||
12 | A2 | 880 | 869 | -68 | A2 | 937 | |||
13 | A2 | 278 | 275 | -51 | A2 | 326 | |||
14 | A2 | 178 | 176 | A2 | CH3 torsion | ||||
15 | B1 | 3111 | 3072 | 47 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1380 | 1363 | -65 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1327 | 1311 | 42 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 946 | 935 | -51 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 342 | 337 | -59 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 215 | 212 | -50 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3100 | 3062 | 45 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 2991 | 2954 | 18 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1367 | 1350 | -88 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1262 | 1246 | -76 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 907 | 896 | -62 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 723 | 714 | -57 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 435 | 430 | -35 | 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.