Vibrational Frequencies calculated at QCISD(TQ)=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' |
3659 |
3659 |
|
|
|
|
2 |
A' |
3120 |
3120 |
|
|
|
|
3 |
A' |
1856 |
1856 |
|
|
|
|
4 |
A' |
1436 |
1436 |
|
|
|
|
5 |
A' |
1346 |
1346 |
|
|
|
|
6 |
A' |
1155 |
1155 |
|
|
|
|
7 |
A' |
628 |
628 |
|
|
|
|
8 |
A" |
1055 |
1055 |
|
|
|
|
9 |
A" |
699 |
699 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7476.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7476.8 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.