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' |
587 |
566 |
0.00 |
|
|
|
2 |
A2" |
160 |
154 |
169.68 |
|
|
|
3 |
E' |
697 |
671 |
3345.75 |
|
|
|
3 |
E' |
697 |
671 |
3346.32 |
|
|
|
4 |
E' |
222i |
214i |
3898.25 |
|
|
|
4 |
E' |
222i |
214i |
3899.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 848.2 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 817.3 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.