Vibrational Frequencies calculated at QCISD(T)/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 |
2741 |
2629 |
|
|
|
|
| 2 |
A1 |
759 |
728 |
|
|
|
|
| 3 |
A1 |
303 |
291 |
|
|
|
|
| 4 |
B1 |
806 |
774 |
|
|
|
|
| 5 |
B2 |
1147 |
1100 |
|
|
|
|
| 6 |
B2 |
938 |
900 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3347.2 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3211.0 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.