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' | 3634 | 3566 | 226 | A' | 3340 | |||
2 | A' | 3574 | 3507 | 278 | A' | 3229 | |||
3 | A' | 3485 | 3420 | 820 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1843 | 1808 | 67 | A' | 1741 | |||
5 | A' | 1816 | 1782 | 95 | A' | 1687 | |||
6 | A' | 1542 | 1514 | -81 | A' | 1595 | |||
7 | A' | 1425 | 1398 | -72 | A' | 1470 | |||
8 | A' | 1310 | 1285 | -75 | A' | 1360 | |||
9 | A' | 1177 | 1155 | -86 | A' | 1241 | |||
10 | A' | 1074 | 1054 | -30 | A' | 1084 | |||
11 | A' | 775 | 761 | -70 | A' | 831 | |||
12 | A' | 589 | 578 | -109 | A' | 687 | |||
13 | A' | 522 | 512 | -44 | A' | 556 | |||
14 | A' | 405 | 398 | -57 | A' | 455 | |||
15 | A' | 262 | 257 | -71 | A' | 328 | |||
16 | A" | 805 | 790 | -194 | A" | 984 | |||
17 | A" | 705 | 692 | -123 | A" | 815 | |||
18 | A" | 663 | 650 | -95 | A" | 745 | |||
19 | A" | 450 | 441 | -40 | A" | 481 | |||
20 | A" | 360 | 354 | 39 | A" | 315 | |||
21 | A" | 88 | 86 | -76 | 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.