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 |
A' |
1735 |
1628 |
271.26 |
|
|
|
| 2 |
A' |
810 |
759 |
75.48 |
|
|
|
| 3 |
A' |
668 |
627 |
327.99 |
|
|
|
| 4 |
A' |
400 |
375 |
36.86 |
|
|
|
| 5 |
A' |
232 |
218 |
0.26 |
|
|
|
| 6 |
A" |
152 |
143 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1998.6 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1874.3 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.