Vibrational Frequencies calculated at MP2=FULL/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' |
1592 |
1496 |
6.48 |
41.82 |
0.71 |
0.83 |
| 2 |
A' |
1261 |
1185 |
186.60 |
54.31 |
0.58 |
0.73 |
| 3 |
A' |
198 |
186 |
18.69 |
18.76 |
0.16 |
0.27 |
Unscaled Zero Point Vibrational Energy (zpe) 1525.4 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 1433.7 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.