Vibrational Frequencies calculated at CCD/6-311G*
| 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 |
418 |
399 |
25.30 |
|
|
|
| 2 |
A1 |
204 |
195 |
4.18 |
|
|
|
| 3 |
E |
397 |
380 |
99.14 |
|
|
|
| 3 |
E |
397 |
380 |
99.14 |
|
|
|
| 4 |
E |
161 |
154 |
1.11 |
|
|
|
| 4 |
E |
161 |
154 |
1.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 869.5 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 830.4 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.