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 |
2657 |
2538 |
35.21 |
|
|
|
2 |
A1 |
2181 |
2083 |
103.29 |
|
|
|
3 |
A1 |
1398 |
1335 |
61.63 |
|
|
|
4 |
A1 |
1007 |
962 |
1.11 |
|
|
|
5 |
A2 |
869 |
830 |
0.00 |
|
|
|
6 |
B1 |
2779 |
2654 |
82.41 |
|
|
|
7 |
B1 |
1072 |
1024 |
1.52 |
|
|
|
8 |
B2 |
2060 |
1968 |
0.20 |
|
|
|
9 |
B2 |
744 |
711 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7383.8 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7052.2 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.