Vibrational Frequencies calculated at CID/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 |
3189 |
2945 |
20.66 |
|
|
|
| 2 |
A1 |
1585 |
1464 |
4.99 |
|
|
|
| 3 |
A1 |
1151 |
1063 |
6.91 |
|
|
|
| 4 |
B1 |
1064 |
983 |
54.30 |
|
|
|
| 5 |
B2 |
3278 |
3027 |
7.69 |
|
|
|
| 6 |
B2 |
1063 |
982 |
4.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5664.6 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 5232.4 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.