Vibrational Frequencies calculated at QCISD(TQ)=FULL/aug-cc-pVDZ
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 |
2627 |
2627 |
|
|
|
|
2 |
A1 |
2158 |
2158 |
|
|
|
|
3 |
A1 |
1375 |
1375 |
|
|
|
|
4 |
A1 |
994 |
994 |
|
|
|
|
5 |
A2 |
798 |
798 |
|
|
|
|
6 |
B1 |
2745 |
2745 |
|
|
|
|
7 |
B1 |
1043 |
1043 |
|
|
|
|
8 |
B2 |
2014 |
2014 |
|
|
|
|
9 |
B2 |
725 |
725 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7239.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7239.0 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.