Vibrational Frequencies calculated at MP2=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 |
1117 |
0.00 |
|
|
|
| 2 |
A1 |
424 |
399 |
0.00 |
|
|
|
| 3 |
A1 |
181 |
170 |
0.00 |
|
|
|
| 4 |
B1 |
22 |
21 |
0.00 |
|
|
|
| 5 |
B2 |
770 |
726 |
163.54 |
|
|
|
| 6 |
B2 |
310 |
292 |
4.87 |
|
|
|
| 7 |
E |
978 |
921 |
338.79 |
|
|
|
| 7 |
E |
978 |
921 |
338.79 |
|
|
|
| 8 |
E |
518 |
488 |
8.62 |
|
|
|
| 8 |
E |
518 |
488 |
8.62 |
|
|
|
| 9 |
E |
102 |
96 |
1.21 |
|
|
|
| 9 |
E |
102 |
96 |
1.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3043.6 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2867.7 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.