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 |
A' |
3679 |
3529 |
|
|
|
|
2 |
A' |
2319 |
2225 |
|
|
|
|
3 |
A' |
1305 |
1252 |
|
|
|
|
4 |
A' |
811 |
778 |
|
|
|
|
5 |
A' |
554 |
531 |
|
|
|
|
6 |
A" |
598 |
574 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4632.8 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 4444.3 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.