Vibrational Frequencies calculated at MP2=FULL/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3195 |
3010 |
33.21 |
|
|
|
2 |
A' |
1887 |
1778 |
210.92 |
|
|
|
3 |
A' |
1427 |
1344 |
1.54 |
|
|
|
4 |
A' |
1119 |
1054 |
237.64 |
|
|
|
5 |
A' |
663 |
624 |
20.79 |
|
|
|
6 |
A" |
1051 |
991 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4670.7 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4400.8 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.