Vibrational Frequencies calculated at MP3=FULL/6-31G*
| 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 |
1185 |
1112 |
0.00 |
|
|
|
| 2 |
A1 |
423 |
397 |
0.00 |
|
|
|
| 3 |
A1 |
181 |
170 |
0.00 |
|
|
|
| 4 |
B1 |
23 |
22 |
0.00 |
|
|
|
| 5 |
B2 |
769 |
721 |
169.15 |
|
|
|
| 6 |
B2 |
309 |
290 |
5.13 |
|
|
|
| 7 |
E |
977 |
917 |
335.11 |
|
|
|
| 7 |
E |
977 |
917 |
335.11 |
|
|
|
| 8 |
E |
520 |
488 |
9.87 |
|
|
|
| 8 |
E |
520 |
488 |
9.87 |
|
|
|
| 9 |
E |
104 |
98 |
1.42 |
|
|
|
| 9 |
E |
104 |
98 |
1.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3046.0 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 2858.1 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.