Vibrational Frequencies calculated at MP2/CEP-121G
| 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' |
428 |
418 |
0.00 |
14.87 |
0.13 |
0.23 |
| 2 |
A2" |
426 |
415 |
14.35 |
0.00 |
0.00 |
0.00 |
| 3 |
E' |
896 |
874 |
403.95 |
0.00 |
0.75 |
0.86 |
| 3 |
E' |
896 |
874 |
403.95 |
0.00 |
0.75 |
0.86 |
| 4 |
E' |
249 |
243 |
2.00 |
6.69 |
0.75 |
0.86 |
| 4 |
E' |
249 |
243 |
2.00 |
6.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1571.3 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1533.6 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.