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 |
1995 |
1905 |
447.84 |
|
|
|
2 |
A1 |
1133 |
1082 |
132.50 |
|
|
|
3 |
A1 |
908 |
868 |
191.44 |
|
|
|
4 |
A1 |
763 |
729 |
74.21 |
|
|
|
5 |
B1 |
817 |
781 |
44.17 |
|
|
|
6 |
B1 |
302 |
288 |
82.55 |
|
|
|
7 |
B2 |
1250 |
1194 |
457.26 |
|
|
|
8 |
B2 |
794 |
758 |
52.10 |
|
|
|
9 |
B2 |
595 |
569 |
0.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4278.6 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4086.5 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.