Vibrational Frequencies calculated at CISD/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 |
1809 |
1697 |
475.84 |
|
|
|
2 |
A1 |
889 |
834 |
91.40 |
|
|
|
3 |
A1 |
801 |
751 |
16.83 |
|
|
|
4 |
A1 |
530 |
497 |
104.50 |
|
|
|
5 |
B1 |
771 |
723 |
48.24 |
|
|
|
6 |
B1 |
169 |
158 |
60.90 |
|
|
|
7 |
B2 |
1005 |
942 |
496.46 |
|
|
|
8 |
B2 |
668 |
626 |
1.32 |
|
|
|
9 |
B2 |
485 |
455 |
6.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3563.2 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 3341.6 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.