Vibrational Frequencies calculated at QCISD(T)/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 |
A1 |
1826 |
1752 |
|
|
|
|
| 2 |
A1 |
895 |
858 |
|
|
|
|
| 3 |
A1 |
810 |
777 |
|
|
|
|
| 4 |
A1 |
534 |
512 |
|
|
|
|
| 5 |
B1 |
789 |
757 |
|
|
|
|
| 6 |
B1 |
163 |
156 |
|
|
|
|
| 7 |
B2 |
1018 |
977 |
|
|
|
|
| 8 |
B2 |
675 |
647 |
|
|
|
|
| 9 |
B2 |
494 |
474 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3601.9 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3455.3 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.