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' | 3618 | 3604 | 264 | A' | 3340 | |||
2 | A' | 3598 | 3583 | 354 | A' | 3229 | |||
3 | A' | 3482 | 3469 | 869 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1732 | 1726 | -15 | A' | 1741 | |||
5 | A' | 1715 | 1708 | 21 | A' | 1687 | |||
6 | A' | 1550 | 1543 | -52 | A' | 1595 | |||
7 | A' | 1342 | 1337 | -133 | A' | 1470 | |||
8 | A' | 1265 | 1261 | -99 | A' | 1360 | |||
9 | A' | 1125 | 1120 | -121 | A' | 1241 | |||
10 | A' | 1057 | 1053 | -31 | A' | 1084 | |||
11 | A' | 734 | 731 | -100 | A' | 831 | |||
12 | A' | 591 | 589 | -98 | A' | 687 | |||
13 | A' | 503 | 502 | -54 | A' | 556 | |||
14 | A' | 398 | 397 | -58 | A' | 455 | |||
15 | A' | 260 | 259 | -69 | A' | 328 | |||
16 | A" | 795 | 792 | -192 | A" | 984 | |||
17 | A" | 665 | 663 | -152 | A" | 815 | |||
18 | A" | 623 | 621 | -124 | A" | 745 | |||
19 | A" | 415 | 414 | -67 | A" | 481 | |||
20 | A" | 317 | 316 | 1 | A" | 315 | |||
21 | A" | 70 | 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.