Vibrational Frequencies calculated at QCISD/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 |
2323 |
2228 |
53.27 |
|
|
|
2 |
A1 |
978 |
939 |
152.95 |
|
|
|
3 |
A1 |
850 |
816 |
53.64 |
|
|
|
4 |
A1 |
306 |
294 |
21.89 |
|
|
|
5 |
A2 |
740 |
710 |
0.00 |
|
|
|
6 |
B1 |
2338 |
2244 |
140.49 |
|
|
|
7 |
B1 |
710 |
682 |
150.58 |
|
|
|
8 |
B2 |
1000 |
959 |
314.00 |
|
|
|
9 |
B2 |
898 |
862 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5071.6 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4865.7 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.