Vibrational Frequencies calculated at MP2/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
816 |
767 |
0.00 |
|
|
|
2 |
Ag |
588 |
553 |
0.00 |
|
|
|
3 |
B1u |
747 |
703 |
5.74 |
|
|
|
4 |
B2u |
782 |
735 |
1.20 |
|
|
|
5 |
B3g |
871 |
819 |
0.00 |
|
|
|
6 |
B3u |
432 |
406 |
21.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2117.6 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 1991.8 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.