Vibrational Frequencies calculated at MP2=FULL/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' |
3034 |
2878 |
122.70 |
186.56 |
0.35 |
0.52 |
2 |
A' |
1593 |
1511 |
27.36 |
10.37 |
0.67 |
0.80 |
3 |
A' |
1511 |
1433 |
10.28 |
11.58 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 3068.5 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2910.8 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.