Vibrational Frequencies calculated at MP2=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 |
3487 |
3287 |
8.23 |
|
|
|
2 |
A1 |
1354 |
1277 |
40.38 |
|
|
|
3 |
A1 |
660 |
622 |
3.10 |
|
|
|
4 |
E |
3600 |
3394 |
85.24 |
|
|
|
4 |
E |
3600 |
3394 |
85.24 |
|
|
|
5 |
E |
1669 |
1573 |
30.95 |
|
|
|
5 |
E |
1669 |
1573 |
30.95 |
|
|
|
6 |
E |
877 |
827 |
15.71 |
|
|
|
6 |
E |
877 |
827 |
15.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8896.5 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 8386.7 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.