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 |
406 |
396 |
0.00 |
28.10 |
0.06 |
0.11 |
| 2 |
A1 |
151 |
147 |
0.00 |
7.81 |
0.75 |
0.86 |
| 3 |
B1 |
348 |
340 |
0.00 |
20.09 |
0.75 |
0.86 |
| 4 |
B2 |
247 |
241 |
0.04 |
12.44 |
0.75 |
0.86 |
| 5 |
E |
328 |
320 |
0.00 |
7.25 |
0.75 |
0.86 |
| 5 |
E |
328 |
320 |
0.00 |
7.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 904.1 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 882.4 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.