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' | 1960 | 1833 | 37 | A' | 1796 | |||
2 | A' | 1464 | 1369 | -29 | A' | 1398 | |||
3 | A' | 1386 | 1296 | -38 | A' | 1334 | |||
4 | A' | 1297 | 1213 | 1 | A' | 1212 | |||
5 | A' | 1246 | 1165 | 48 | A' | 1117 | |||
6 | A' | 1051 | 983 | -53 | A' | 1036 | |||
7 | A' | 755 | 706 | -60 | A' | 766 | |||
8 | A' | 644 | 602 | -52 | A' | 654 | |||
9 | A' | 597 | 558 | -46 | A' | 604 | |||
10 | A' | 498 | 466 | -46 | A' | 512 | |||
11 | A' | 370 | 346 | -31 | A' | 377 | |||
12 | A' | 360 | 337 | -28 | A' | 365 | |||
13 | A' | 260 | 243 | -46 | A' | 289 | |||
14 | A' | 183 | 172 | 1 | A' | 171 | |||
15 | A" | 1270 | 1188 | 10 | A" | 1178 | |||
16 | A" | 681 | 637 | -11 | A" | 648 | |||
17 | A" | 553 | 518 | -41 | A" | 559 | |||
18 | A" | 454 | 424 | -37 | A" | 461 | |||
19 | A" | 245 | 229 | -26 | A" | 255 | |||
20 | A" | 131 | 122 | -4 | A" | 126 | |||
21 | A" | 27 | 26 | -34 | 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.