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 |
2462 |
2307 |
|
|
|
|
2 |
A1 |
1065 |
998 |
|
|
|
|
3 |
E |
2476 |
2321 |
|
|
|
|
3 |
E |
2476 |
2321 |
|
|
|
|
4 |
E |
1156 |
1084 |
|
|
|
|
4 |
E |
1156 |
1084 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5395.1 cm
-1
Scaled (by 0.9373) Zero Point Vibrational Energy (zpe) 5056.9 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.