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' | 3669 | 3617 | 277 | A' | 3340 | |||
2 | A' | 3663 | 3610 | 381 | A' | 3229 | |||
3 | A' | 3530 | 3479 | 879 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1752 | 1727 | -14 | A' | 1741 | |||
5 | A' | 1738 | 1713 | 26 | A' | 1687 | |||
6 | A' | 1567 | 1545 | -50 | A' | 1595 | |||
7 | A' | 1360 | 1341 | -129 | A' | 1470 | |||
8 | A' | 1280 | 1262 | -98 | A' | 1360 | |||
9 | A' | 1135 | 1119 | -122 | A' | 1241 | |||
10 | A' | 1065 | 1050 | -34 | A' | 1084 | |||
11 | A' | 743 | 733 | -98 | A' | 831 | |||
12 | A' | 601 | 592 | -95 | A' | 687 | |||
13 | A' | 509 | 502 | -54 | A' | 556 | |||
14 | A' | 403 | 397 | -58 | A' | 455 | |||
15 | A' | 266 | 262 | -66 | A' | 328 | |||
16 | A" | 799 | 787 | -197 | A" | 984 | |||
17 | A" | 658 | 648 | -167 | A" | 815 | |||
18 | A" | 617 | 608 | -137 | A" | 745 | |||
19 | A" | 416 | 410 | -71 | A" | 481 | |||
20 | A" | 336 | 331 | 16 | A" | 315 | |||
21 | A" | 52 | 51 | -111 | 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.