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 |
A1 |
2266 |
2146 |
7.76 |
267.03 |
0.09 |
0.16 |
2 |
A1 |
800 |
758 |
102.25 |
3.60 |
0.11 |
0.20 |
3 |
E |
2296 |
2174 |
128.91 |
101.94 |
0.75 |
0.86 |
3 |
E |
2296 |
2174 |
128.91 |
101.94 |
0.75 |
0.86 |
4 |
E |
968 |
917 |
78.62 |
37.53 |
0.75 |
0.86 |
4 |
E |
968 |
917 |
78.62 |
37.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4797.0 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 4543.3 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.