Vibrational Frequencies calculated at CCD/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 |
1994 |
1887 |
410.39 |
|
|
|
2 |
A1 |
1145 |
1084 |
139.02 |
|
|
|
3 |
A1 |
903 |
855 |
180.14 |
|
|
|
4 |
A1 |
763 |
722 |
73.36 |
|
|
|
5 |
B1 |
807 |
764 |
48.68 |
|
|
|
6 |
B1 |
302 |
286 |
77.91 |
|
|
|
7 |
B2 |
1274 |
1206 |
444.45 |
|
|
|
8 |
B2 |
815 |
771 |
47.76 |
|
|
|
9 |
B2 |
587 |
555 |
0.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4294.4 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 4064.6 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.