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' | 3735 | 3609 | 269 | A' | 3340 | |||
2 | A' | 3722 | 3597 | 368 | A' | 3229 | |||
3 | A' | 3603 | 3481 | 881 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1824 | 1762 | 21 | A' | 1741 | |||
5 | A' | 1806 | 1745 | 58 | A' | 1687 | |||
6 | A' | 1637 | 1582 | -13 | A' | 1595 | |||
7 | A' | 1418 | 1370 | -100 | A' | 1470 | |||
8 | A' | 1326 | 1281 | -79 | A' | 1360 | |||
9 | A' | 1201 | 1160 | -81 | A' | 1241 | |||
10 | A' | 1108 | 1070 | -14 | A' | 1084 | |||
11 | A' | 775 | 749 | -82 | A' | 831 | |||
12 | A' | 616 | 595 | -92 | A' | 687 | |||
13 | A' | 528 | 511 | -45 | A' | 556 | |||
14 | A' | 416 | 402 | -53 | A' | 455 | |||
15 | A' | 271 | 262 | -66 | A' | 328 | |||
16 | A" | 840 | 812 | -172 | A" | 984 | |||
17 | A" | 700 | 676 | -139 | A" | 815 | |||
18 | A" | 644 | 623 | -122 | A" | 745 | |||
19 | A" | 443 | 428 | -53 | A" | 481 | |||
20 | A" | 354 | 342 | 27 | A" | 315 | |||
21 | A" | 72 | 69 | -93 | 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.