Vibrational Frequencies calculated at MP3/6-31+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 |
1004 |
934 |
0.00 |
|
|
|
2 |
Ag |
658 |
612 |
0.00 |
|
|
|
3 |
B1u |
728 |
677 |
5.11 |
|
|
|
4 |
B2u |
847 |
788 |
32.83 |
|
|
|
5 |
B3g |
987 |
918 |
0.00 |
|
|
|
6 |
B3u |
464 |
431 |
29.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2343.4 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2180.6 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.