Vibrational Frequencies calculated at MP2/LANL2DZ
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 |
3353 |
3229 |
4.11 |
|
|
|
2 |
A1 |
1491 |
1436 |
19.55 |
|
|
|
3 |
A1 |
848 |
817 |
0.00 |
|
|
|
4 |
E |
3484 |
3355 |
6.57 |
|
|
|
4 |
E |
3484 |
3355 |
6.57 |
|
|
|
5 |
E |
1716 |
1652 |
27.68 |
|
|
|
5 |
E |
1716 |
1652 |
27.68 |
|
|
|
6 |
E |
1041 |
1002 |
44.42 |
|
|
|
6 |
E |
1041 |
1002 |
44.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9086.3 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 8751.1 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.