Vibrational Frequencies calculated at CCD/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 |
A' |
3857 |
3634 |
84.53 |
|
|
|
2 |
A' |
1800 |
1696 |
116.31 |
|
|
|
3 |
A' |
1363 |
1284 |
191.66 |
|
|
|
4 |
A' |
897 |
845 |
205.30 |
|
|
|
5 |
A' |
681 |
642 |
65.97 |
|
|
|
6 |
A" |
556 |
524 |
126.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4576.3 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 4312.3 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.