Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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' |
3803 |
3592 |
120.51 |
73.32 |
0.24 |
0.39 |
| 2 |
A' |
1217 |
1149 |
45.07 |
5.54 |
0.49 |
0.66 |
| 3 |
A' |
874 |
826 |
68.03 |
10.80 |
0.27 |
0.42 |
Unscaled Zero Point Vibrational Energy (zpe) 2947.1 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 2783.5 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.