Vibrational Frequencies calculated at MP2=FULL/6-31G**
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 |
2373 |
2217 |
44.20 |
176.11 |
0.04 |
0.07 |
2 |
A1 |
1084 |
1013 |
312.29 |
14.78 |
0.65 |
0.79 |
3 |
A1 |
908 |
848 |
37.94 |
5.83 |
0.39 |
0.56 |
4 |
E |
2380 |
2224 |
202.78 |
51.19 |
0.75 |
0.86 |
4 |
E |
2380 |
2224 |
202.78 |
51.19 |
0.75 |
0.86 |
5 |
E |
1010 |
944 |
131.00 |
22.37 |
0.75 |
0.86 |
5 |
E |
1010 |
944 |
131.00 |
22.37 |
0.75 |
0.86 |
6 |
E |
768 |
718 |
70.04 |
10.32 |
0.75 |
0.86 |
6 |
E |
768 |
718 |
70.04 |
10.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6340.8 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5924.8 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.