Vibrational Frequencies calculated at MP2=FULL/3-21G
| 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 |
3088 |
2948 |
0.00 |
95.88 |
0.00 |
0.00 |
| 2 |
E |
1668 |
1592 |
0.00 |
37.49 |
0.75 |
0.86 |
| 2 |
E |
1668 |
1592 |
0.00 |
37.49 |
0.75 |
0.86 |
| 3 |
T2 |
3196 |
3052 |
22.52 |
45.41 |
0.75 |
0.86 |
| 3 |
T2 |
3196 |
3052 |
22.52 |
45.41 |
0.75 |
0.86 |
| 3 |
T2 |
3196 |
3052 |
22.52 |
45.41 |
0.75 |
0.86 |
| 4 |
T2 |
1457 |
1391 |
18.40 |
3.49 |
0.75 |
0.86 |
| 4 |
T2 |
1457 |
1391 |
18.40 |
3.49 |
0.75 |
0.86 |
| 4 |
T2 |
1457 |
1391 |
18.40 |
3.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10190.5 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 9729.9 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.