Vibrational Frequencies calculated at MP2=FULL/3-21G
| 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 |
1154 |
1102 |
0.00 |
|
|
|
| 2 |
A1 |
383 |
365 |
0.00 |
|
|
|
| 3 |
A1 |
179 |
171 |
0.00 |
|
|
|
| 4 |
B1 |
24 |
23 |
0.00 |
|
|
|
| 5 |
B2 |
682 |
651 |
152.75 |
|
|
|
| 6 |
B2 |
297 |
284 |
3.99 |
|
|
|
| 7 |
E |
833 |
795 |
277.67 |
|
|
|
| 7 |
E |
833 |
795 |
277.67 |
|
|
|
| 8 |
E |
510 |
487 |
12.88 |
|
|
|
| 8 |
E |
510 |
487 |
12.88 |
|
|
|
| 9 |
E |
103 |
98 |
2.76 |
|
|
|
| 9 |
E |
103 |
98 |
2.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2804.6 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2677.8 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.