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 |
A |
1080 |
1000 |
0.28 |
|
|
|
| 2 |
A |
951 |
881 |
34.93 |
|
|
|
| 3 |
A |
522 |
483 |
0.00 |
|
|
|
| 4 |
A |
209 |
193 |
0.38 |
|
|
|
| 5 |
B |
992 |
918 |
61.73 |
|
|
|
| 6 |
B |
647 |
599 |
10.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2199.9 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2036.7 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.