Vibrational Frequencies calculated at MP2=FULL/3-21G
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 |
1100 |
1050 |
1.97 |
|
|
|
2 |
A1 |
874 |
834 |
29.06 |
|
|
|
3 |
A1 |
294 |
280 |
1.14 |
|
|
|
4 |
A2 |
498 |
476 |
0.00 |
|
|
|
5 |
B2 |
940 |
898 |
21.44 |
|
|
|
6 |
B2 |
705 |
673 |
25.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2205.2 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2105.5 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.