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 |
3120 |
2925 |
0.25 |
|
|
|
| 2 |
A1 |
1966 |
1843 |
4.28 |
|
|
|
| 3 |
A1 |
1465 |
1373 |
12.52 |
|
|
|
| 4 |
B1 |
1146 |
1075 |
28.06 |
|
|
|
| 5 |
B2 |
3195 |
2996 |
14.99 |
|
|
|
| 6 |
B2 |
997 |
935 |
10.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5943.9 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 5573.0 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.