Vibrational Frequencies calculated at MP2/CEP-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 |
1139 |
1101 |
0.00 |
|
|
|
| 2 |
A1 |
379 |
367 |
0.00 |
|
|
|
| 3 |
A1 |
169 |
163 |
0.00 |
|
|
|
| 4 |
B1 |
22 |
21 |
0.00 |
|
|
|
| 5 |
B2 |
680 |
658 |
170.61 |
|
|
|
| 6 |
B2 |
283 |
273 |
6.95 |
|
|
|
| 7 |
E |
872 |
843 |
330.26 |
|
|
|
| 7 |
E |
872 |
843 |
330.26 |
|
|
|
| 8 |
E |
477 |
461 |
11.73 |
|
|
|
| 8 |
E |
477 |
461 |
11.73 |
|
|
|
| 9 |
E |
102 |
99 |
3.32 |
|
|
|
| 9 |
E |
102 |
99 |
3.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2788.3 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2694.4 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.