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 |
2826 |
2699 |
67.57 |
|
|
|
| 2 |
A1 |
669 |
639 |
42.32 |
|
|
|
| 3 |
A1 |
294 |
281 |
2.12 |
|
|
|
| 4 |
B1 |
807 |
770 |
23.42 |
|
|
|
| 5 |
B2 |
1135 |
1083 |
134.78 |
|
|
|
| 6 |
B2 |
834 |
796 |
262.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3282.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3134.0 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.