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' | 3803 | 3614 | 274 | A' | 3340 | |||
2 | A' | 3770 | 3583 | 354 | A' | 3229 | |||
3 | A' | 3660 | 3478 | 878 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1834 | 1743 | 2 | A' | 1741 | |||
5 | A' | 1810 | 1720 | 33 | A' | 1687 | |||
6 | A' | 1664 | 1581 | -14 | A' | 1595 | |||
7 | A' | 1456 | 1384 | -86 | A' | 1470 | |||
8 | A' | 1348 | 1281 | -79 | A' | 1360 | |||
9 | A' | 1216 | 1156 | -85 | A' | 1241 | |||
10 | A' | 1114 | 1059 | -25 | A' | 1084 | |||
11 | A' | 792 | 753 | -78 | A' | 831 | |||
12 | A' | 616 | 586 | -101 | A' | 687 | |||
13 | A' | 537 | 510 | -46 | A' | 556 | |||
14 | A' | 422 | 401 | -54 | A' | 455 | |||
15 | A' | 274 | 260 | -68 | A' | 328 | |||
16 | A" | 836 | 794 | -190 | A" | 984 | |||
17 | A" | 693 | 658 | -157 | A" | 815 | |||
18 | A" | 635 | 603 | -142 | A" | 745 | |||
19 | A" | 429 | 408 | -73 | A" | 481 | |||
20 | A" | 158 | 150 | -165 | A" | 315 | |||
21 | A" | 64i | 61i | -223 | 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.