Vibrational Frequencies calculated at QCISD/6-31+G**
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 |
1132 |
1070 |
303.23 |
|
|
|
2 |
A1 |
670 |
633 |
8.31 |
|
|
|
3 |
A1 |
465 |
439 |
0.22 |
|
|
|
4 |
A1 |
273 |
258 |
0.16 |
|
|
|
5 |
A2 |
328 |
310 |
0.00 |
|
|
|
6 |
B1 |
971 |
918 |
374.83 |
|
|
|
7 |
B1 |
447 |
422 |
1.34 |
|
|
|
8 |
B2 |
1176 |
1112 |
230.57 |
|
|
|
9 |
B2 |
439 |
415 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2949.8 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 2788.8 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.