Vibrational Frequencies calculated at CISD/6-311+G(3df,2p)
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' |
3649 |
3364 |
43.04 |
|
|
|
2 |
A' |
1045 |
963 |
44.44 |
|
|
|
3 |
A' |
688 |
634 |
3.56 |
|
|
|
4 |
A' |
318 |
293 |
0.08 |
|
|
|
5 |
A" |
1435 |
1322 |
0.05 |
|
|
|
6 |
A" |
821 |
756 |
24.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3977.2 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 3666.2 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.