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' | 3756 | 3604 | 264 | A' | 3340 | |||
2 | A' | 3753 | 3600 | 371 | A' | 3229 | |||
3 | A' | 3611 | 3464 | 864 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1802 | 1728 | -13 | A' | 1741 | |||
5 | A' | 1785 | 1713 | 26 | A' | 1687 | |||
6 | A' | 1605 | 1540 | -55 | A' | 1595 | |||
7 | A' | 1428 | 1370 | -100 | A' | 1470 | |||
8 | A' | 1323 | 1270 | -90 | A' | 1360 | |||
9 | A' | 1184 | 1135 | -106 | A' | 1241 | |||
10 | A' | 1096 | 1051 | -33 | A' | 1084 | |||
11 | A' | 779 | 748 | -83 | A' | 831 | |||
12 | A' | 612 | 587 | -100 | A' | 687 | |||
13 | A' | 528 | 507 | -49 | A' | 556 | |||
14 | A' | 415 | 398 | -57 | A' | 455 | |||
15 | A' | 271 | 260 | -68 | A' | 328 | |||
16 | A" | 837 | 803 | -181 | A" | 984 | |||
17 | A" | 674 | 647 | -168 | A" | 815 | |||
18 | A" | 632 | 606 | -139 | A" | 745 | |||
19 | A" | 435 | 418 | -63 | A" | 481 | |||
20 | A" | 306 | 294 | -21 | A" | 315 | |||
21 | A" | 63 | 61 | -101 | A" | 162 |
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.