Vibrational Frequencies calculated at MP3=FULL/6-31G(2df,p)
| 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 |
1022 |
1022 |
0.00 |
|
|
|
| 2 |
Ag |
687 |
687 |
0.00 |
|
|
|
| 3 |
B1u |
725 |
725 |
1.87 |
|
|
|
| 4 |
B2u |
886 |
886 |
36.44 |
|
|
|
| 5 |
B3g |
998 |
998 |
0.00 |
|
|
|
| 6 |
B3u |
499 |
499 |
23.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2408.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2408.7 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.