Vibrational Frequencies calculated at MP3=FULL/6-311+G(3df,2p)
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 |
3246 |
3246 |
30.01 |
|
|
|
2 |
A1 |
2290 |
2290 |
771.60 |
|
|
|
3 |
A1 |
1441 |
1441 |
14.40 |
|
|
|
4 |
A1 |
1191 |
1191 |
4.59 |
|
|
|
5 |
B1 |
610 |
610 |
41.83 |
|
|
|
6 |
B1 |
558 |
558 |
74.28 |
|
|
|
7 |
B2 |
3356 |
3356 |
8.27 |
|
|
|
8 |
B2 |
1011 |
1011 |
3.25 |
|
|
|
9 |
B2 |
455 |
455 |
3.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7078.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7078.0 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.