Vibrational Frequencies calculated at CCSD(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' |
3258 |
3134 |
|
|
|
|
2 |
A' |
3194 |
3073 |
|
|
|
|
3 |
A' |
3092 |
2975 |
|
|
|
|
4 |
A' |
1653 |
1591 |
|
|
|
|
5 |
A' |
1426 |
1372 |
|
|
|
|
6 |
A' |
1096 |
1055 |
|
|
|
|
7 |
A' |
756 |
728 |
|
|
|
|
8 |
A" |
921 |
886 |
|
|
|
|
9 |
A" |
813 |
782 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8104.7 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 7797.6 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.