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' |
3179 |
3016 |
0.00 |
121.88 |
0.12 |
0.22 |
| 2 |
A2" |
424 |
402 |
82.75 |
0.00 |
0.75 |
0.86 |
| 3 |
E' |
3372 |
3199 |
4.12 |
32.01 |
0.75 |
0.86 |
| 3 |
E' |
3372 |
3199 |
4.12 |
32.01 |
0.75 |
0.86 |
| 4 |
E' |
1447 |
1372 |
3.03 |
2.03 |
0.75 |
0.86 |
| 4 |
E' |
1447 |
1372 |
3.03 |
2.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6620.6 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 6280.3 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.