Vibrational Frequencies calculated at MP2/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3203 |
3047 |
8.00 |
|
|
|
2 |
A' |
1589 |
1512 |
8.94 |
|
|
|
3 |
A' |
1176 |
1119 |
58.67 |
|
|
|
4 |
A' |
651 |
619 |
35.71 |
|
|
|
5 |
A" |
3352 |
3188 |
25.81 |
|
|
|
6 |
A" |
1207 |
1148 |
6.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5589.0 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 5316.8 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.