Vibrational Frequencies calculated at QCISD/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 |
2156 |
2078 |
40.82 |
|
|
|
| 2 |
A1 |
986 |
950 |
248.75 |
|
|
|
| 3 |
A1 |
792 |
763 |
23.92 |
|
|
|
| 4 |
E |
2175 |
2096 |
168.57 |
|
|
|
| 5 |
E |
2175 |
2096 |
168.57 |
|
|
|
| 6 |
E |
912 |
879 |
105.38 |
|
|
|
| 7 |
E |
912 |
879 |
105.38 |
|
|
|
| 8 |
E |
698 |
673 |
63.27 |
|
|
|
| 9 |
E |
698 |
673 |
63.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5752.4 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 5543.0 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.