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 | A' | 3484 | 3484 | A' | |||||
2 | A' | 3481 | 3481 | A' | |||||
3 | A' | 3473 | 3473 | A' | |||||
4 | A' | 3314 | 3314 | A' | |||||
5 | A' | 3308 | 3308 | A' | |||||
6 | A' | 2981 | 2981 | 411 | A' | 2570 | |||
7 | A' | 1700 | 1700 | 242 | A' | 1458 | |||
8 | A' | 1695 | 1695 | 237 | A' | 1458 | |||
9 | A' | 1688 | 1688 | 239 | A' | 1449 | |||
10 | A' | 1588 | 1588 | 197 | A' | 1391 | |||
11 | A' | 1563 | 1563 | 197 | A' | 1366 | |||
12 | A' | 1370 | 1370 | 154 | A' | 1216 | |||
13 | A' | 1336 | 1336 | 176 | A' | 1160 | |||
14 | A' | 1149 | 1149 | 117 | A' | 1032 | |||
15 | A' | 1034 | 1034 | 69 | A' | 965 | |||
16 | A' | 996 | 996 | 130 | A' | 866 | |||
17 | A' | 909 | 909 | 89 | A' | 820 | |||
18 | A' | 660 | 660 | 66 | A' | 594 | |||
19 | A' | 384 | 384 | -11 | A' | 395 | |||
20 | A' | 362 | 362 | -6 | A' | 368 | |||
21 | A' | 282 | 282 | -13 | A' | 295 | |||
22 | A' | 246 | 246 | A' | |||||
23 | A" | 3485 | 3485 | A" | |||||
24 | A" | 3482 | 3482 | A" | |||||
25 | A" | 3471 | 3471 | A" | |||||
26 | A" | 3307 | 3307 | A" | |||||
27 | A" | 1697 | 1697 | 239 | A" | 1458 | |||
28 | A" | 1688 | 1688 | 239 | A" | 1449 | |||
29 | A" | 1685 | 1685 | 236 | A" | 1449 | |||
30 | A" | 1562 | 1562 | 196 | A" | 1366 | |||
31 | A" | 1342 | 1342 | 165 | A" | 1177 | |||
32 | A" | 1125 | 1125 | 93 | A" | 1032 | |||
33 | A" | 1050 | 1050 | A" | |||||
34 | A" | 1007 | 1007 | 75 | A" | 932 | |||
35 | A" | 393 | 393 | -2 | A" | 395 | |||
36 | A" | 304 | 304 | 9 | A" | 295 | |||
37 | A" | 267 | 267 | 32 | A" | 235 | |||
38 | A" | 246 | 246 | A" | |||||
39 | A" | 213 | 213 | 23 | A" | 190 |
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.