Vibrational Frequencies calculated at QCISD/cc-pVTZ
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 |
1822 |
1741 |
0.39 |
|
|
|
2 |
A1 |
1052 |
1005 |
36.70 |
|
|
|
3 |
A1 |
458 |
438 |
1.95 |
|
|
|
4 |
A1 |
268 |
256 |
0.30 |
|
|
|
5 |
A2 |
238 |
227 |
0.00 |
|
|
|
6 |
B1 |
138 |
132 |
0.02 |
|
|
|
7 |
B2 |
1768 |
1689 |
432.16 |
|
|
|
8 |
B2 |
758 |
724 |
7.24 |
|
|
|
9 |
B2 |
556 |
531 |
932.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3528.4 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 3371.4 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.