Vibrational Frequencies calculated at QCISD/6-31G*
| 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' |
3157 |
3006 |
0.00 |
|
|
|
| 2 |
A2" |
433 |
412 |
89.10 |
|
|
|
| 3 |
E' |
3334 |
3175 |
7.71 |
|
|
|
| 3 |
E' |
3334 |
3175 |
7.71 |
|
|
|
| 4 |
E' |
1454 |
1385 |
1.96 |
|
|
|
| 4 |
E' |
1454 |
1385 |
1.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6582.8 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 6268.8 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.