Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
| 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 |
2303 |
2182 |
29.72 |
|
|
|
| 2 |
A1 |
1029 |
975 |
220.99 |
|
|
|
| 3 |
A1 |
896 |
849 |
39.96 |
|
|
|
| 4 |
E |
2307 |
2186 |
132.27 |
|
|
|
| 5 |
E |
2307 |
2186 |
132.27 |
|
|
|
| 6 |
E |
992 |
940 |
91.63 |
|
|
|
| 7 |
E |
992 |
940 |
91.63 |
|
|
|
| 8 |
E |
744 |
705 |
59.38 |
|
|
|
| 9 |
E |
744 |
705 |
59.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6157.4 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 5833.5 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.