Vibrational Frequencies calculated at CCD/TZVP
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' |
2287 |
2168 |
131.13 |
|
|
|
2 |
A' |
2282 |
2164 |
67.03 |
|
|
|
3 |
A' |
1632 |
1547 |
36.34 |
|
|
|
4 |
A' |
965 |
915 |
80.78 |
|
|
|
5 |
A' |
763 |
723 |
114.26 |
|
|
|
6 |
A' |
695 |
659 |
52.33 |
|
|
|
7 |
A" |
1653 |
1567 |
75.98 |
|
|
|
8 |
A" |
885 |
839 |
151.58 |
|
|
|
9 |
A" |
856 |
811 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6008.3 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5695.8 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.