Vibrational Frequencies calculated at MP2=FULL/6-31+G**
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 |
2353 |
2210 |
0.00 |
260.74 |
0.00 |
0.00 |
2 |
E |
1020 |
958 |
0.00 |
42.53 |
0.75 |
0.86 |
2 |
E |
1020 |
958 |
0.00 |
42.53 |
0.75 |
0.86 |
3 |
T2 |
2363 |
2219 |
159.56 |
81.06 |
0.75 |
0.86 |
3 |
T2 |
2363 |
2219 |
159.56 |
81.06 |
0.75 |
0.86 |
3 |
T2 |
2363 |
2219 |
159.56 |
81.06 |
0.75 |
0.86 |
4 |
T2 |
976 |
917 |
191.83 |
8.63 |
0.75 |
0.86 |
4 |
T2 |
976 |
917 |
191.83 |
8.63 |
0.75 |
0.86 |
4 |
T2 |
976 |
917 |
191.83 |
8.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7205.0 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 6766.9 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.