Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
| 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 |
3090 |
2913 |
0.00 |
183.56 |
0.00 |
0.00 |
| 2 |
E |
1592 |
1500 |
0.00 |
4.13 |
0.75 |
0.86 |
| 2 |
E |
1592 |
1500 |
0.00 |
4.13 |
0.75 |
0.86 |
| 3 |
T2 |
3225 |
3040 |
15.79 |
42.79 |
0.75 |
0.86 |
| 3 |
T2 |
3225 |
3040 |
15.79 |
42.79 |
0.75 |
0.86 |
| 3 |
T2 |
3225 |
3040 |
15.79 |
42.79 |
0.75 |
0.86 |
| 4 |
T2 |
1360 |
1282 |
12.56 |
0.01 |
0.75 |
0.86 |
| 4 |
T2 |
1360 |
1282 |
12.56 |
0.01 |
0.75 |
0.86 |
| 4 |
T2 |
1360 |
1282 |
12.56 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10013.6 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 9439.8 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.