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 |
A1 |
1988 |
1895 |
|
|
|
|
2 |
A1 |
964 |
919 |
|
|
|
|
3 |
A1 |
580 |
552 |
|
|
|
|
4 |
B1 |
775 |
738 |
|
|
|
|
5 |
B2 |
1291 |
1230 |
|
|
|
|
6 |
B2 |
618 |
589 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3107.5 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 2961.7 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.