Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2491 |
2389 |
1.23 |
292.89 |
0.00 |
0.00 |
2 |
A1 |
2177 |
2088 |
408.65 |
99.77 |
0.27 |
0.43 |
3 |
A1 |
1107 |
1062 |
6.22 |
21.54 |
0.32 |
0.49 |
4 |
A1 |
736 |
706 |
33.68 |
6.11 |
0.07 |
0.12 |
5 |
E |
2562 |
2458 |
47.32 |
107.01 |
0.75 |
0.86 |
5 |
E |
2562 |
2458 |
47.32 |
107.00 |
0.75 |
0.86 |
6 |
E |
1139 |
1093 |
0.03 |
9.83 |
0.75 |
0.86 |
6 |
E |
1139 |
1093 |
0.03 |
9.83 |
0.75 |
0.86 |
7 |
E |
832 |
798 |
3.05 |
0.78 |
0.75 |
0.86 |
7 |
E |
832 |
798 |
3.05 |
0.78 |
0.75 |
0.86 |
8 |
E |
306 |
293 |
6.01 |
0.57 |
0.75 |
0.86 |
8 |
E |
306 |
293 |
6.00 |
0.57 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8094.3 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 7765.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.