Vibrational Frequencies calculated at CCD/6-31G(2df,p)
| 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' |
2620 |
2482 |
0.00 |
|
|
|
| 2 |
A2" |
1174 |
1112 |
85.70 |
|
|
|
| 3 |
E' |
2761 |
2615 |
104.59 |
|
|
|
| 3 |
E' |
2761 |
2615 |
104.59 |
|
|
|
| 4 |
E' |
1238 |
1173 |
15.46 |
|
|
|
| 4 |
E' |
1238 |
1173 |
15.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5896.2 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 5584.9 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.