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 |
425 |
403 |
18.23 |
|
|
|
2 |
A1 |
170 |
162 |
0.40 |
|
|
|
3 |
E |
441 |
418 |
99.22 |
|
|
|
3 |
E |
441 |
418 |
99.22 |
|
|
|
4 |
E |
114 |
108 |
0.09 |
|
|
|
4 |
E |
114 |
108 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 852.7 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 808.4 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.