Vibrational Frequencies calculated at QCISD(T)=FULL/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 |
Σg |
2223 |
2131 |
|
|
|
|
2 |
Σg |
768 |
736 |
|
|
|
|
3 |
Σu |
2380 |
2282 |
|
|
|
|
4 |
Σu |
1607 |
1541 |
|
|
|
|
5 |
Πg |
580 |
557 |
|
|
|
|
5 |
Πg |
580 |
557 |
|
|
|
|
6 |
Πu |
549 |
526 |
|
|
|
|
6 |
Πu |
549 |
526 |
|
|
|
|
7 |
Πu |
61 |
58 |
|
|
|
|
7 |
Πu |
61 |
58 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4678.8 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 4487.0 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.