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 | 3356 | 3039 | 21 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3253 | 2946 | 10 | A1 | 2936 | |||
3 | A1 | 1607 | 1456 | 5 | A1 | 1451 | |||
4 | A1 | 1538 | 1393 | 56 | A1 | 1337 | |||
5 | A1 | 1176 | 1065 | -56 | A1 | 1121 | |||
6 | A1 | 849 | 769 | -244 | A1 | 1013 | |||
7 | A1 | 643 | 582 | -121 | A1 | 703 | |||
8 | A1 | 409 | 371 | -125 | A1 | 496 | |||
9 | A1 | 268 | 242 | -52 | A1 | 294 | |||
10 | A2 | 3362 | 3044 | 20 | A2 | 3024 | |||
11 | A2 | 1610 | 1458 | 53 | A2 | 1405 | |||
12 | A2 | 1072 | 970 | 33 | A2 | 937 | |||
13 | A2 | 231 | 210 | -116 | A2 | 326 | |||
14 | A2 | 147 | 133 | A2 | CH3 torsion | ||||
15 | B1 | 3365 | 3047 | 22 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1626 | 1472 | 44 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1188 | 1076 | -193 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 999 | 905 | -81 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 299 | 271 | -125 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 178 | 161 | -101 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3355 | 3039 | 22 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3250 | 2943 | 7 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1595 | 1444 | 6 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1513 | 1370 | 48 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 1072 | 971 | 13 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 755 | 684 | -87 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 340 | 308 | -157 | 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.