Vibrational Frequencies calculated at CCD/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 |
3336 |
3186 |
33.93 |
|
|
|
2 |
A1 |
1604 |
1532 |
2.97 |
|
|
|
3 |
A1 |
970 |
927 |
27.07 |
|
|
|
4 |
E |
3387 |
3235 |
0.00 |
|
|
|
4 |
E |
3387 |
3235 |
0.00 |
|
|
|
5 |
E |
1651 |
1577 |
9.76 |
|
|
|
5 |
E |
1651 |
1577 |
9.76 |
|
|
|
6 |
E |
1179 |
1126 |
20.62 |
|
|
|
6 |
E |
1179 |
1126 |
20.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9171.9 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8760.1 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.