Vibrational Frequencies calculated at CCSD/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' |
1920 |
1813 |
0.00 |
|
|
|
2 |
A2" |
698 |
659 |
187.12 |
|
|
|
3 |
E' |
1918 |
1812 |
211.65 |
|
|
|
3 |
E' |
1918 |
1812 |
211.65 |
|
|
|
4 |
E' |
740 |
699 |
132.36 |
|
|
|
4 |
E' |
740 |
699 |
132.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3967.4 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3746.4 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.