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 | Ag | 3174 | 3050 | 32 | Ag | 3018 | |||
2 | Ag | 3060 | 2940 | 10 | Ag | 2930 | |||
3 | Ag | 1810 | 1739 | 20 | Ag | 1719 | |||
4 | Ag | 1467 | 1410 | -14 | Ag | 1424 | |||
5 | Ag | 1405 | 1350 | -16 | Ag | 1366 | |||
6 | Ag | 1289 | 1238 | -36 | Ag | 1274 | |||
7 | Ag | 1015 | 975 | -29 | Ag | 1004 | |||
8 | Ag | 687 | 660 | -25 | Ag | 685 | |||
9 | Ag | 524 | 503 | -111 | Ag | 614 | |||
10 | Ag | 362 | 347 | -22 | Ag | 369 | |||
11 | Au | 3122 | 3000 | 10 | Au | 2990 | |||
12 | Au | 1473 | 1415 | -6 | Au | 1421 | |||
13 | Au | 961 | 924 | -187 | Au | 1111 | |||
14 | Au | 348 | 334 | -5 | Au | 339 | |||
15 | Au | 112 | 107 | ||||||
16 | Au | 52 | 50 | 2 | Au | 48 | |||
17 | Bg | 3122 | 3000 | 22 | Bg | 2978 | |||
18 | Bg | 1477 | 1419 | -5 | Bg | 1424 | |||
19 | Bg | 1069 | 1027 | -82 | Bg | 1109 | |||
20 | Bg | 623 | 598 | 60 | Bg | 538 | |||
21 | Bg | 105 | 101 | -139 | Bg | 240 | |||
22 | Bu | 3175 | 3050 | 39 | Bu | 3011 | |||
23 | Bu | 3060 | 2940 | 14 | Bu | 2926 | |||
24 | Bu | 1809 | 1739 | 21 | Bu | 1718 | |||
25 | Bu | 1468 | 1411 | -10 | Bu | 1421 | |||
26 | Bu | 1397 | 1342 | -11 | Bu | 1353 | |||
27 | Bu | 1138 | 1094 | -17 | Bu | 1111 | |||
28 | Bu | 914 | 878 | -49 | Bu | 927 | |||
29 | Bu | 541 | 520 | -14 | Bu | 534 | |||
30 | Bu | 239 | 229 | -21 | Bu | 250 |
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.