Vibrational Frequencies calculated at MP2/6-311G*
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' |
3522 |
3347 |
2.53 |
87.07 |
0.11 |
0.20 |
2 |
A' |
1701 |
1616 |
30.16 |
8.97 |
0.64 |
0.78 |
3 |
A' |
1143 |
1087 |
96.43 |
2.40 |
0.69 |
0.82 |
4 |
A' |
723 |
687 |
4.09 |
20.83 |
0.24 |
0.38 |
5 |
A" |
3631 |
3450 |
8.24 |
49.89 |
0.75 |
0.86 |
6 |
A" |
1250 |
1188 |
1.34 |
5.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5984.9 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 5687.4 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.