Vibrational Frequencies calculated at QCISD/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
960 |
903 |
0.00 |
|
|
|
2 |
Ag |
649 |
611 |
0.00 |
|
|
|
3 |
B1u |
663 |
624 |
9.87 |
|
|
|
4 |
B2u |
793 |
747 |
38.16 |
|
|
|
5 |
B3g |
959 |
903 |
0.00 |
|
|
|
6 |
B3u |
469 |
442 |
27.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2246.9 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 2115.2 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.