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' |
3044 |
2883 |
124.88 |
183.93 |
0.37 |
0.54 |
| 2 |
A' |
1618 |
1532 |
21.31 |
13.89 |
0.66 |
0.79 |
| 3 |
A' |
1524 |
1443 |
15.21 |
9.16 |
0.70 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 3092.9 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 2929.3 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.