Vibrational Frequencies calculated at QCISD(T)/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' |
3761 |
3584 |
|
|
|
|
| 2 |
A' |
1646 |
1569 |
|
|
|
|
| 3 |
A' |
795 |
758 |
|
|
|
|
| 4 |
A' |
596 |
568 |
|
|
|
|
| 5 |
A" |
3864 |
3682 |
|
|
|
|
| 6 |
A" |
763 |
727 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5712.2 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 5444.3 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.