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 |
1596 |
1505 |
0.00 |
|
|
|
| 2 |
A1 |
745 |
702 |
0.00 |
|
|
|
| 3 |
A1 |
398 |
376 |
0.00 |
|
|
|
| 4 |
B1 |
159 |
150 |
0.00 |
|
|
|
| 5 |
B2 |
2130 |
2008 |
1050.12 |
|
|
|
| 6 |
B2 |
1069 |
1007 |
552.63 |
|
|
|
| 7 |
B2 |
593 |
559 |
22.48 |
|
|
|
| 8 |
E |
1278 |
1205 |
282.20 |
|
|
|
| 8 |
E |
1278 |
1205 |
282.20 |
|
|
|
| 9 |
E |
657 |
619 |
19.05 |
|
|
|
| 9 |
E |
657 |
619 |
19.05 |
|
|
|
| 10 |
E |
561 |
529 |
2.02 |
|
|
|
| 10 |
E |
561 |
529 |
2.02 |
|
|
|
| 11 |
E |
76 |
72 |
0.02 |
|
|
|
| 11 |
E |
76 |
72 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5917.7 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 5578.6 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.