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 |
3272 |
3083 |
4.93 |
|
|
|
| 2 |
A1 |
560 |
528 |
0.69 |
|
|
|
| 3 |
A1 |
234 |
220 |
0.00 |
|
|
|
| 4 |
E |
1223 |
1152 |
39.34 |
|
|
|
| 4 |
E |
1223 |
1152 |
39.34 |
|
|
|
| 5 |
E |
692 |
652 |
71.24 |
|
|
|
| 5 |
E |
692 |
652 |
71.24 |
|
|
|
| 6 |
E |
164 |
155 |
0.01 |
|
|
|
| 6 |
E |
164 |
155 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4110.9 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3873.7 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.