Vibrational Frequencies calculated at CCD/6-31G**
| 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 |
2950 |
2766 |
261.98 |
|
|
|
| 2 |
A1 |
1563 |
1466 |
123.95 |
|
|
|
| 3 |
A1 |
1248 |
1170 |
269.58 |
|
|
|
| 4 |
A1 |
493 |
462 |
43.48 |
|
|
|
| 5 |
E |
2975 |
2790 |
174.17 |
|
|
|
| 5 |
E |
2975 |
2790 |
174.17 |
|
|
|
| 6 |
E |
1561 |
1463 |
4.69 |
|
|
|
| 6 |
E |
1561 |
1463 |
4.69 |
|
|
|
| 7 |
E |
1226 |
1150 |
0.04 |
|
|
|
| 7 |
E |
1226 |
1150 |
0.04 |
|
|
|
| 8 |
E |
106 |
99 |
37.23 |
|
|
|
| 8 |
E |
106 |
99 |
37.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8994.9 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 8433.6 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.