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' | 1990 | 1816 | 20 | A' | 1796 | |||
2 | A' | 1485 | 1356 | -42 | A' | 1398 | |||
3 | A' | 1398 | 1276 | -58 | A' | 1334 | |||
4 | A' | 1285 | 1173 | -39 | A' | 1212 | |||
5 | A' | 1250 | 1141 | 24 | A' | 1117 | |||
6 | A' | 1055 | 963 | -73 | A' | 1036 | |||
7 | A' | 761 | 694 | -72 | A' | 766 | |||
8 | A' | 660 | 602 | -52 | A' | 654 | |||
9 | A' | 608 | 554 | -50 | A' | 604 | |||
10 | A' | 508 | 464 | -48 | A' | 512 | |||
11 | A' | 378 | 345 | -32 | A' | 377 | |||
12 | A' | 369 | 336 | -29 | A' | 365 | |||
13 | A' | 267 | 244 | -45 | A' | 289 | |||
14 | A' | 176 | 161 | -10 | A' | 171 | |||
15 | A" | 1254 | 1144 | -34 | A" | 1178 | |||
16 | A" | 727 | 663 | 15 | A" | 648 | |||
17 | A" | 583 | 532 | -27 | A" | 559 | |||
18 | A" | 467 | 427 | -34 | A" | 461 | |||
19 | A" | 259 | 236 | -19 | A" | 255 | |||
20 | A" | 141 | 128 | 2 | A" | 126 | |||
21 | A" | 35 | 32 | -28 | 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.