Vibrational Frequencies calculated at CISD/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 |
1960 |
1814 |
1.76 |
|
|
|
| 2 |
A1 |
1151 |
1066 |
48.01 |
|
|
|
| 3 |
A1 |
523 |
485 |
1.37 |
|
|
|
| 4 |
A1 |
294 |
272 |
1.08 |
|
|
|
| 5 |
A2 |
243 |
225 |
0.00 |
|
|
|
| 6 |
B1 |
151 |
140 |
0.15 |
|
|
|
| 7 |
B2 |
1896 |
1755 |
403.93 |
|
|
|
| 8 |
B2 |
827 |
766 |
127.44 |
|
|
|
| 9 |
B2 |
689 |
638 |
836.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3867.0 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3580.1 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.