Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*
| 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 |
2930 |
2930 |
68.26 |
171.66 |
0.18 |
0.30 |
| 2 |
A1 |
1809 |
1809 |
93.57 |
3.02 |
0.54 |
0.70 |
| 3 |
A1 |
1563 |
1563 |
8.77 |
15.14 |
0.61 |
0.76 |
| 4 |
B1 |
1202 |
1202 |
2.61 |
1.69 |
0.75 |
0.86 |
| 5 |
B2 |
2988 |
2988 |
169.74 |
98.58 |
0.75 |
0.86 |
| 6 |
B2 |
1290 |
1290 |
13.87 |
5.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5890.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5890.6 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.