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 | 3606 | 266 | A' | 3340 | |||
2 | A' | 3489 | 3462 | 233 | A' | 3229 | |||
3 | A' | 3436 | 3410 | 810 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1670 | 1657 | -84 | A' | 1741 | |||
5 | A' | 1634 | 1622 | -65 | A' | 1687 | |||
6 | A' | 1588 | 1576 | -19 | A' | 1595 | |||
7 | A' | 1361 | 1350 | -120 | A' | 1470 | |||
8 | A' | 1287 | 1277 | -83 | A' | 1360 | |||
9 | A' | 1086 | 1078 | -163 | A' | 1241 | |||
10 | A' | 1068 | 1060 | -24 | A' | 1084 | |||
11 | A' | 731 | 725 | -106 | A' | 831 | |||
12 | A' | 584 | 579 | -108 | A' | 687 | |||
13 | A' | 509 | 505 | -51 | A' | 556 | |||
14 | A' | 404 | 401 | -54 | A' | 455 | |||
15 | A' | 262 | 260 | -68 | A' | 328 | |||
16 | A" | 775 | 769 | -215 | A" | 984 | |||
17 | A" | 663 | 658 | -157 | A" | 815 | |||
18 | A" | 623 | 618 | -127 | A" | 745 | |||
19 | A" | 609 | 604 | 123 | A" | 481 | |||
20 | A" | 402 | 399 | 84 | A" | 315 | |||
21 | A" | 83 | 82 | -80 | 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.