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' | 1858 | 1801 | 5 | A' | 1796 | |||
2 | A' | 1405 | 1362 | -36 | A' | 1398 | |||
3 | A' | 1359 | 1317 | -17 | A' | 1334 | |||
4 | A' | 1301 | 1261 | 49 | A' | 1212 | |||
5 | A' | 1230 | 1193 | 76 | A' | 1117 | |||
6 | A' | 1035 | 1003 | -33 | A' | 1036 | |||
7 | A' | 733 | 710 | -56 | A' | 766 | |||
8 | A' | 632 | 612 | -42 | A' | 654 | |||
9 | A' | 587 | 569 | -35 | A' | 604 | |||
10 | A' | 493 | 478 | -34 | A' | 512 | |||
11 | A' | 358 | 347 | -30 | A' | 377 | |||
12 | A' | 351 | 340 | -25 | A' | 365 | |||
13 | A' | 242 | 234 | -55 | A' | 289 | |||
14 | A' | 192 | 186 | 15 | A' | 171 | |||
15 | A" | 1275 | 1236 | 58 | A" | 1178 | |||
16 | A" | 675 | 654 | 6 | A" | 648 | |||
17 | A" | 557 | 540 | -19 | A" | 559 | |||
18 | A" | 455 | 441 | -20 | A" | 461 | |||
19 | A" | 242 | 235 | -20 | A" | 255 | |||
20 | A" | 132 | 128 | 2 | A" | 126 | |||
21 | A" | 12i | 11i | -71 | 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.