Vibrational Frequencies calculated at MP2=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 |
2971 |
2818 |
61.00 |
171.66 |
0.16 |
0.28 |
| 2 |
A1 |
1780 |
1689 |
64.92 |
1.82 |
0.57 |
0.73 |
| 3 |
A1 |
1568 |
1488 |
5.07 |
15.02 |
0.57 |
0.72 |
| 4 |
B1 |
1213 |
1150 |
2.73 |
1.56 |
0.75 |
0.86 |
| 5 |
B2 |
3036 |
2880 |
145.42 |
91.07 |
0.75 |
0.86 |
| 6 |
B2 |
1291 |
1225 |
14.24 |
4.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5929.4 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 5624.7 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.