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 | 3157 | 3047 | 29 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3056 | 2949 | 13 | A1 | 2936 | |||
3 | A1 | 1469 | 1418 | -33 | A1 | 1451 | |||
4 | A1 | 1343 | 1296 | -41 | A1 | 1337 | |||
5 | A1 | 1131 | 1092 | -29 | A1 | 1121 | |||
6 | A1 | 1002 | 967 | -46 | A1 | 1013 | |||
7 | A1 | 651 | 628 | -75 | A1 | 703 | |||
8 | A1 | 464 | 447 | -49 | A1 | 496 | |||
9 | A1 | 253 | 244 | -50 | A1 | 294 | |||
10 | A2 | 3158 | 3048 | 24 | A2 | 3024 | |||
11 | A2 | 1458 | 1408 | 3 | A2 | 1405 | |||
12 | A2 | 925 | 892 | -45 | A2 | 937 | |||
13 | A2 | 277 | 267 | -59 | A2 | 326 | |||
14 | A2 | 177 | 170 | A2 | CH3 torsion | ||||
15 | B1 | 3162 | 3052 | 27 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1475 | 1423 | -5 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1311 | 1265 | -4 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 980 | 946 | -40 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 335 | 324 | -72 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 203 | 196 | -66 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3156 | 3046 | 29 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3053 | 2947 | 11 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1459 | 1409 | -29 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1327 | 1281 | -41 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 934 | 901 | -57 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 717 | 692 | -79 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 431 | 416 | -49 | 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.