Vibrational Frequencies calculated at MP2=FULL/cc-pCVDZ
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' |
2598 |
2480 |
0.00 |
|
|
|
2 |
A2" |
1175 |
1122 |
92.71 |
|
|
|
3 |
E' |
2742 |
2618 |
133.68 |
|
|
|
3 |
E' |
2742 |
2618 |
133.68 |
|
|
|
4 |
E' |
1232 |
1177 |
18.98 |
|
|
|
4 |
E' |
1232 |
1177 |
18.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5860.7 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 5595.3 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.