Vibrational Frequencies calculated at CCD/6-31+G**
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 |
351 |
331 |
0.53 |
|
|
|
2 |
A1 |
237 |
223 |
0.32 |
|
|
|
3 |
E |
786 |
741 |
116.42 |
|
|
|
3 |
E |
786 |
741 |
116.42 |
|
|
|
4 |
E |
165 |
156 |
0.01 |
|
|
|
4 |
E |
165 |
156 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1245.0 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1173.1 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.