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 |
2888 |
2758 |
278.67 |
|
|
|
| 2 |
A1 |
1530 |
1462 |
98.61 |
|
|
|
| 3 |
A1 |
1238 |
1182 |
279.78 |
|
|
|
| 4 |
A1 |
486 |
464 |
43.05 |
|
|
|
| 5 |
E |
2900 |
2769 |
203.52 |
|
|
|
| 5 |
E |
2900 |
2769 |
203.52 |
|
|
|
| 6 |
E |
1511 |
1443 |
2.98 |
|
|
|
| 6 |
E |
1511 |
1443 |
2.98 |
|
|
|
| 7 |
E |
1212 |
1158 |
0.10 |
|
|
|
| 7 |
E |
1212 |
1158 |
0.09 |
|
|
|
| 8 |
E |
114 |
109 |
38.67 |
|
|
|
| 8 |
E |
114 |
109 |
38.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8808.2 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8412.7 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.