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 |
A' |
1726 |
1668 |
13211.59 |
3405764.00 |
0.33 |
0.50 |
| 2 |
A' |
980 |
947 |
445.33 |
1219042.00 |
0.33 |
0.50 |
| 3 |
A' |
318 |
307 |
36.08 |
1098.83 |
0.36 |
0.52 |
Unscaled Zero Point Vibrational Energy (zpe) 1512.1 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1461.1 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.