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 | 3124 | 3072 | 54 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3017 | 2967 | 31 | A1 | 2936 | |||
3 | A1 | 1440 | 1416 | -35 | A1 | 1451 | |||
4 | A1 | 1325 | 1303 | -34 | A1 | 1337 | |||
5 | A1 | 1107 | 1088 | -33 | A1 | 1121 | |||
6 | A1 | 985 | 968 | -45 | A1 | 1013 | |||
7 | A1 | 639 | 628 | -75 | A1 | 703 | |||
8 | A1 | 456 | 448 | -48 | A1 | 496 | |||
9 | A1 | 255 | 251 | -43 | A1 | 294 | |||
10 | A2 | 3123 | 3071 | 47 | A2 | 3024 | |||
11 | A2 | 1428 | 1404 | -1 | A2 | 1405 | |||
12 | A2 | 916 | 900 | -37 | A2 | 937 | |||
13 | A2 | 267 | 262 | -64 | A2 | 326 | |||
14 | A2 | 179 | 176 | A2 | CH3 torsion | ||||
15 | B1 | 3126 | 3075 | 50 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1444 | 1420 | -8 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1300 | 1279 | 10 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 970 | 954 | -32 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 340 | 334 | -62 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 205 | 202 | -60 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3123 | 3071 | 54 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3014 | 2965 | 29 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1430 | 1407 | -31 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1306 | 1285 | -37 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 924 | 909 | -49 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 706 | 694 | -77 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 416 | 410 | -55 | 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.