Vibrational Frequencies calculated at MP2/CEP-31G*
| 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 |
1694 |
1608 |
10.72 |
22.69 |
0.14 |
0.24 |
| 2 |
A1 |
797 |
757 |
145.23 |
42.29 |
0.31 |
0.47 |
| 3 |
B2 |
250i |
237i |
143.98 |
10.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1120.6 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1063.9 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.