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' | 3553 | 3553 | A' | |||||
2 | A' | 3551 | 3551 | A' | |||||
3 | A' | 3545 | 3545 | A' | |||||
4 | A' | 3378 | 3378 | A' | |||||
5 | A' | 3374 | 3374 | A' | |||||
6 | A' | 3116 | 3116 | 546 | A' | 2570 | |||
7 | A' | 1707 | 1707 | 249 | A' | 1458 | |||
8 | A' | 1703 | 1703 | 245 | A' | 1458 | |||
9 | A' | 1693 | 1693 | 244 | A' | 1449 | |||
10 | A' | 1605 | 1605 | 214 | A' | 1391 | |||
11 | A' | 1582 | 1582 | 216 | A' | 1366 | |||
12 | A' | 1405 | 1405 | 189 | A' | 1216 | |||
13 | A' | 1374 | 1374 | 214 | A' | 1160 | |||
14 | A' | 1168 | 1168 | 136 | A' | 1032 | |||
15 | A' | 1063 | 1063 | 98 | A' | 965 | |||
16 | A' | 1032 | 1032 | 166 | A' | 866 | |||
17 | A' | 949 | 949 | 129 | A' | 820 | |||
18 | A' | 695 | 695 | 101 | A' | 594 | |||
19 | A' | 406 | 406 | 11 | A' | 395 | |||
20 | A' | 383 | 383 | 15 | A' | 368 | |||
21 | A' | 298 | 298 | 3 | A' | 295 | |||
22 | A' | 261 | 261 | A' | |||||
23 | A" | 3552 | 3552 | A" | |||||
24 | A" | 3550 | 3550 | A" | |||||
25 | A" | 3544 | 3544 | A" | |||||
26 | A" | 3374 | 3374 | A" | |||||
27 | A" | 1704 | 1704 | 246 | A" | 1458 | |||
28 | A" | 1694 | 1694 | 245 | A" | 1449 | |||
29 | A" | 1689 | 1689 | 240 | A" | 1449 | |||
30 | A" | 1583 | 1583 | 217 | A" | 1366 | |||
31 | A" | 1374 | 1374 | 197 | A" | 1177 | |||
32 | A" | 1145 | 1145 | 113 | A" | 1032 | |||
33 | A" | 1067 | 1067 | A" | |||||
34 | A" | 1035 | 1035 | 103 | A" | 932 | |||
35 | A" | 420 | 420 | 25 | A" | 395 | |||
36 | A" | 391 | 391 | 96 | A" | 295 | |||
37 | A" | 302 | 302 | 67 | A" | 235 | |||
38 | A" | 260 | 260 | A" | |||||
39 | A" | 215 | 215 | 25 | 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.