Vibrational Frequencies calculated at QCISD(T)=FULL/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 |
A' |
3232 |
3232 |
|
|
|
|
| 2 |
A' |
3111 |
3111 |
|
|
|
|
| 3 |
A' |
2257 |
2257 |
|
|
|
|
| 4 |
A' |
1677 |
1677 |
|
|
|
|
| 5 |
A' |
1509 |
1509 |
|
|
|
|
| 6 |
A' |
1242 |
1242 |
|
|
|
|
| 7 |
A' |
931 |
931 |
|
|
|
|
| 8 |
A' |
612 |
612 |
|
|
|
|
| 9 |
A' |
241 |
241 |
|
|
|
|
| 10 |
A" |
1072 |
1072 |
|
|
|
|
| 11 |
A" |
766 |
766 |
|
|
|
|
| 12 |
A" |
352 |
352 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8500.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8500.6 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.