Vibrational Frequencies calculated at MP3/6-311+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 |
2275 |
2275 |
61.74 |
|
|
|
2 |
A1 |
1627 |
1627 |
33.62 |
|
|
|
3 |
A1 |
968 |
968 |
67.78 |
|
|
|
4 |
A1 |
697 |
697 |
44.99 |
|
|
|
5 |
A2 |
860 |
860 |
0.00 |
|
|
|
6 |
B1 |
1647 |
1647 |
70.19 |
|
|
|
7 |
B1 |
885 |
885 |
128.31 |
|
|
|
8 |
B2 |
2278 |
2278 |
120.87 |
|
|
|
9 |
B2 |
763 |
763 |
96.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6000.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6000.0 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.