Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pCVTZ
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 |
2284 |
2284 |
32.62 |
309.30 |
0.02 |
0.05 |
2 |
A1 |
1004 |
1004 |
191.11 |
1.11 |
0.75 |
0.85 |
3 |
A1 |
864 |
864 |
75.95 |
5.40 |
0.27 |
0.43 |
4 |
E |
2290 |
2290 |
137.92 |
48.91 |
0.75 |
0.86 |
4 |
E |
2290 |
2290 |
137.92 |
48.91 |
0.75 |
0.86 |
5 |
E |
980 |
980 |
87.50 |
5.18 |
0.75 |
0.86 |
5 |
E |
980 |
980 |
87.49 |
5.18 |
0.75 |
0.86 |
6 |
E |
734 |
734 |
54.82 |
5.01 |
0.75 |
0.86 |
6 |
E |
734 |
734 |
54.81 |
5.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6078.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6078.8 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.