Vibrational Frequencies calculated at QCISD/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 |
3424 |
3267 |
0.34 |
|
|
|
| 2 |
A1 |
1650 |
1575 |
41.93 |
|
|
|
| 3 |
A1 |
1439 |
1373 |
17.52 |
|
|
|
| 4 |
B1 |
715 |
682 |
181.85 |
|
|
|
| 5 |
B2 |
3493 |
3333 |
4.73 |
|
|
|
| 6 |
B2 |
1034 |
987 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5878.3 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 5608.5 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.