Vibrational Frequencies calculated at MP2=FULL/TZVP
| 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' |
665 |
634 |
0.00 |
9.53 |
0.06 |
0.11 |
| 2 |
A2" |
210 |
200 |
72.75 |
0.00 |
0.00 |
0.00 |
| 3 |
E' |
751 |
716 |
110.74 |
1.63 |
0.75 |
0.86 |
| 3 |
E' |
751 |
716 |
110.74 |
1.63 |
0.75 |
0.86 |
| 4 |
E' |
191 |
182 |
35.74 |
1.01 |
0.75 |
0.86 |
| 4 |
E' |
191 |
182 |
35.74 |
1.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1379.7 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 1314.4 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.