Vibrational Frequencies calculated at CCD/6-31+G**
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 |
1785 |
1682 |
735.99 |
|
|
|
2 |
A1 |
983 |
926 |
125.61 |
|
|
|
3 |
A1 |
762 |
718 |
28.64 |
|
|
|
4 |
A1 |
440 |
414 |
119.52 |
|
|
|
5 |
B1 |
847 |
798 |
23.54 |
|
|
|
6 |
B1 |
110 |
103 |
31.58 |
|
|
|
7 |
B2 |
1167 |
1100 |
639.32 |
|
|
|
8 |
B2 |
690 |
650 |
0.31 |
|
|
|
9 |
B2 |
415 |
391 |
18.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3598.7 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3391.0 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.