Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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 |
505 |
449 |
7.65 |
|
|
|
| 2 |
A1 |
244 |
217 |
0.11 |
|
|
|
| 3 |
E |
708 |
630 |
32.31 |
|
|
|
| 3 |
E |
708 |
630 |
32.31 |
|
|
|
| 4 |
E |
165 |
147 |
0.00 |
|
|
|
| 4 |
E |
165 |
147 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1248.0 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1109.3 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.