Vibrational Frequencies calculated at MP2/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
2050 |
1948 |
130.76 |
43.09 |
0.10 |
0.18 |
| 2 |
Σ |
475 |
451 |
152.68 |
17.10 |
0.72 |
0.84 |
| 3 |
Π |
157 |
149 |
5.06 |
9.26 |
0.75 |
0.86 |
| 3 |
Π |
157 |
149 |
5.06 |
9.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1419.1 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 1348.6 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.