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' |
3554 |
3349 |
23.26 |
|
|
|
2 |
A' |
1066 |
1005 |
46.82 |
|
|
|
3 |
A' |
653 |
616 |
1.03 |
|
|
|
4 |
A' |
300 |
283 |
0.05 |
|
|
|
5 |
A" |
1394 |
1314 |
0.14 |
|
|
|
6 |
A" |
750 |
706 |
33.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3858.0 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3635.4 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.