Vibrational Frequencies calculated at QCISD(T)/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 |
2271 |
2165 |
0.00 |
|
|
|
| 2 |
A1 |
999 |
953 |
0.00 |
|
|
|
| 3 |
A1 |
859 |
820 |
0.00 |
|
|
|
| 4 |
E |
2277 |
2171 |
0.00 |
|
|
|
| 5 |
E |
2277 |
2171 |
0.00 |
|
|
|
| 6 |
E |
974 |
929 |
0.00 |
|
|
|
| 7 |
E |
974 |
929 |
0.00 |
|
|
|
| 8 |
E |
730 |
696 |
0.00 |
|
|
|
| 9 |
E |
730 |
696 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6045.4 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5765.5 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.