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 |
1865 |
1790 |
312.13 |
|
|
|
2 |
A1 |
1050 |
1008 |
168.39 |
|
|
|
3 |
A1 |
788 |
756 |
132.07 |
|
|
|
4 |
A1 |
689 |
661 |
103.60 |
|
|
|
5 |
B1 |
710 |
682 |
63.00 |
|
|
|
6 |
B1 |
279 |
267 |
93.03 |
|
|
|
7 |
B2 |
1110 |
1065 |
351.74 |
|
|
|
8 |
B2 |
676 |
649 |
48.89 |
|
|
|
9 |
B2 |
538 |
517 |
7.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3852.3 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 3696.3 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.