Vibrational Frequencies calculated at MP2/6-311+G(3df,2p)
| 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' |
3797 |
3582 |
123.37 |
79.91 |
0.19 |
0.32 |
| 2 |
A' |
1179 |
1113 |
45.68 |
6.10 |
0.43 |
0.60 |
| 3 |
A' |
867 |
818 |
89.91 |
10.59 |
0.27 |
0.42 |
Unscaled Zero Point Vibrational Energy (zpe) 2921.7 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 2756.3 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.