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 | 3430 | 3133 | 115 | Ag | 3018 | |||
2 | Ag | 3239 | 2959 | 29 | Ag | 2930 | |||
3 | Ag | 1756 | 1604 | -115 | Ag | 1719 | |||
4 | Ag | 1607 | 1468 | 44 | Ag | 1424 | |||
5 | Ag | 1475 | 1348 | -18 | Ag | 1366 | |||
6 | Ag | 1227 | 1121 | -153 | Ag | 1274 | |||
7 | Ag | 1018 | 930 | -74 | Ag | 1004 | |||
8 | Ag | 655 | 598 | -87 | Ag | 685 | |||
9 | Ag | 493 | 450 | -164 | Ag | 614 | |||
10 | Ag | 320 | 292 | -77 | Ag | 369 | |||
11 | Au | 3398 | 3104 | 114 | Au | 2990 | |||
12 | Au | 1606 | 1467 | 46 | Au | 1421 | |||
13 | Au | 1004 | 917 | -194 | Au | 1111 | |||
14 | Au | 310 | 283 | -56 | Au | 339 | |||
15 | Au | 77 | 71 | ||||||
16 | Au | 36i | 33i | -81 | Au | 48 | |||
17 | Bg | 3398 | 3105 | 127 | Bg | 2978 | |||
18 | Bg | 1608 | 1469 | 45 | Bg | 1424 | |||
19 | Bg | 1067 | 975 | -134 | Bg | 1109 | |||
20 | Bg | 586 | 535 | -3 | Bg | 538 | |||
21 | Bg | 23 | 21 | -219 | Bg | 240 | |||
22 | Bu | 3430 | 3133 | 122 | Bu | 3011 | |||
23 | Bu | 3239 | 2959 | 33 | Bu | 2926 | |||
24 | Bu | 1760 | 1608 | -110 | Bu | 1718 | |||
25 | Bu | 1608 | 1469 | 48 | Bu | 1421 | |||
26 | Bu | 1474 | 1346 | -7 | Bu | 1353 | |||
27 | Bu | 1128 | 1030 | -81 | Bu | 1111 | |||
28 | Bu | 926 | 846 | -81 | Bu | 927 | |||
29 | Bu | 500 | 456 | -78 | Bu | 534 | |||
30 | Bu | 189 | 172 | -78 | 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.