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' | 1774 | 1749 | -47 | A' | 1796 | |||
2 | A' | 1334 | 1316 | -82 | A' | 1398 | |||
3 | A' | 1264 | 1247 | -87 | A' | 1334 | |||
4 | A' | 1152 | 1136 | -76 | A' | 1212 | |||
5 | A' | 1135 | 1120 | 3 | A' | 1117 | |||
6 | A' | 968 | 954 | -82 | A' | 1036 | |||
7 | A' | 696 | 687 | -79 | A' | 766 | |||
8 | A' | 595 | 587 | -67 | A' | 654 | |||
9 | A' | 552 | 544 | -60 | A' | 604 | |||
10 | A' | 460 | 453 | -59 | A' | 512 | |||
11 | A' | 345 | 340 | -37 | A' | 377 | |||
12 | A' | 332 | 328 | -37 | A' | 365 | |||
13 | A' | 238 | 235 | -54 | A' | 289 | |||
14 | A' | 171 | 169 | -2 | A' | 171 | |||
15 | A" | 1097 | 1082 | -96 | A" | 1178 | |||
16 | A" | 609 | 601 | -47 | A" | 648 | |||
17 | A" | 501 | 494 | -65 | A" | 559 | |||
18 | A" | 411 | 405 | -56 | A" | 461 | |||
19 | A" | 222 | 219 | -36 | A" | 255 | |||
20 | A" | 114 | 113 | -13 | A" | 126 | |||
21 | A" | 2 | 2 | -58 | A" | 60 |
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.