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 |
A |
3306 |
3054 |
14.76 |
|
|
|
| 2 |
A |
1392 |
1286 |
80.61 |
|
|
|
| 3 |
A |
1245 |
1150 |
167.22 |
|
|
|
| 4 |
A |
913 |
843 |
48.38 |
|
|
|
| 5 |
A |
821 |
758 |
37.61 |
|
|
|
| 6 |
A |
420 |
388 |
2.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4048.2 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3739.4 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.