Vibrational Frequencies calculated at QCISD(TQ)/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 |
A |
3837 |
3837 |
|
|
|
|
2 |
A |
3265 |
3265 |
|
|
|
|
3 |
A |
3123 |
3123 |
|
|
|
|
4 |
A |
1489 |
1489 |
|
|
|
|
5 |
A |
1388 |
1388 |
|
|
|
|
6 |
A |
1213 |
1213 |
|
|
|
|
7 |
A |
1062 |
1062 |
|
|
|
|
8 |
A |
704 |
704 |
|
|
|
|
9 |
A |
456 |
456 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8268.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8268.3 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.