Vibrational Frequencies calculated at MP2/CEP-31G*
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 |
1801 |
1710 |
492.36 |
|
|
|
2 |
A1 |
889 |
844 |
112.42 |
|
|
|
3 |
A1 |
788 |
748 |
4.56 |
|
|
|
4 |
A1 |
513 |
487 |
102.15 |
|
|
|
5 |
B1 |
778 |
739 |
12.73 |
|
|
|
6 |
B1 |
167 |
159 |
50.25 |
|
|
|
7 |
B2 |
1004 |
953 |
599.89 |
|
|
|
8 |
B2 |
665 |
631 |
0.07 |
|
|
|
9 |
B2 |
484 |
459 |
4.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3544.6 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3365.2 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.