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' |
2016 |
1900 |
0.00 |
|
|
|
| 2 |
A2" |
717 |
676 |
217.02 |
|
|
|
| 3 |
E' |
2010 |
1894 |
238.28 |
|
|
|
| 3 |
E' |
2010 |
1894 |
238.28 |
|
|
|
| 4 |
E' |
761 |
717 |
153.02 |
|
|
|
| 4 |
E' |
761 |
717 |
153.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4137.8 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3899.1 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.