Vibrational Frequencies calculated at CCD/6-311G**
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 |
1885 |
1801 |
529.83 |
|
|
|
2 |
A1 |
953 |
910 |
102.46 |
|
|
|
3 |
A1 |
849 |
811 |
19.31 |
|
|
|
4 |
A1 |
552 |
527 |
107.59 |
|
|
|
5 |
B1 |
845 |
807 |
25.75 |
|
|
|
6 |
B1 |
168 |
160 |
51.28 |
|
|
|
7 |
B2 |
1102 |
1053 |
576.58 |
|
|
|
8 |
B2 |
713 |
681 |
0.04 |
|
|
|
9 |
B2 |
517 |
494 |
5.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3792.1 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3621.8 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.