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 |
3303 |
3128 |
60.91 |
|
|
|
| 2 |
A1 |
1641 |
1554 |
0.71 |
|
|
|
| 3 |
A1 |
1011 |
958 |
59.09 |
|
|
|
| 4 |
E |
3355 |
3178 |
0.77 |
|
|
|
| 4 |
E |
3355 |
3178 |
0.77 |
|
|
|
| 5 |
E |
1729 |
1637 |
13.20 |
|
|
|
| 5 |
E |
1729 |
1637 |
13.20 |
|
|
|
| 6 |
E |
1216 |
1152 |
27.38 |
|
|
|
| 6 |
E |
1216 |
1152 |
27.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9277.0 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8786.3 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.