Vibrational Frequencies calculated at QCISD(T)=FULL/cc-pVTZ
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 |
2666 |
2551 |
|
|
|
|
2 |
A1 |
2170 |
2076 |
|
|
|
|
3 |
A1 |
1401 |
1341 |
|
|
|
|
4 |
A1 |
1022 |
978 |
|
|
|
|
5 |
A2 |
830 |
795 |
|
|
|
|
6 |
B1 |
2794 |
2673 |
|
|
|
|
7 |
B1 |
1062 |
1016 |
|
|
|
|
8 |
B2 |
2070 |
1981 |
|
|
|
|
9 |
B2 |
724 |
693 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7369.3 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 7051.7 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.