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 |
A1 |
3258 |
3070 |
27.02 |
|
|
|
2 |
A1 |
1161 |
1094 |
108.02 |
|
|
|
3 |
A1 |
699 |
659 |
16.19 |
|
|
|
4 |
E |
1441 |
1357 |
74.33 |
|
|
|
4 |
E |
1441 |
1357 |
74.33 |
|
|
|
5 |
E |
1208 |
1139 |
289.44 |
|
|
|
5 |
E |
1208 |
1139 |
289.44 |
|
|
|
6 |
E |
506 |
477 |
3.98 |
|
|
|
6 |
E |
506 |
477 |
3.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5713.5 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 5383.9 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.