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' | 1878 | 1803 | 7 | A' | 1796 | |||
2 | A' | 1431 | 1374 | -24 | A' | 1398 | |||
3 | A' | 1369 | 1315 | -19 | A' | 1334 | |||
4 | A' | 1242 | 1192 | -20 | A' | 1212 | |||
5 | A' | 1240 | 1191 | 74 | A' | 1117 | |||
6 | A' | 1059 | 1017 | -19 | A' | 1036 | |||
7 | A' | 783 | 751 | -15 | A' | 766 | |||
8 | A' | 666 | 640 | -14 | A' | 654 | |||
9 | A' | 608 | 584 | -20 | A' | 604 | |||
10 | A' | 522 | 501 | -11 | A' | 512 | |||
11 | A' | 373 | 359 | -18 | A' | 377 | |||
12 | A' | 365 | 351 | -14 | A' | 365 | |||
13 | A' | 248 | 238 | -51 | A' | 289 | |||
14 | A' | 213 | 204 | 33 | A' | 171 | |||
15 | A" | 1203 | 1155 | -23 | A" | 1178 | |||
16 | A" | 674 | 647 | -1 | A" | 648 | |||
17 | A" | 580 | 557 | -2 | A" | 559 | |||
18 | A" | 470 | 451 | -10 | A" | 461 | |||
19 | A" | 245 | 235 | -20 | A" | 255 | |||
20 | A" | 124 | 119 | -7 | A" | 126 | |||
21 | A" | 28 | 27 | -33 | 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.