Vibrational Frequencies calculated at MP2=FULL/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
2231 |
2096 |
0.00 |
139.15 |
0.40 |
0.57 |
2 |
Σg |
775 |
728 |
0.00 |
82.86 |
0.24 |
0.39 |
3 |
Σu |
2464 |
2314 |
2876.46 |
0.00 |
0.00 |
0.00 |
4 |
Σu |
1604 |
1507 |
115.41 |
0.00 |
0.00 |
0.00 |
5 |
Πg |
605 |
568 |
0.00 |
0.28 |
0.75 |
0.86 |
5 |
Πg |
605 |
568 |
0.00 |
0.28 |
0.75 |
0.86 |
6 |
Πu |
723 |
679 |
47.94 |
0.00 |
0.00 |
0.00 |
6 |
Πu |
723 |
679 |
47.94 |
0.00 |
0.00 |
0.00 |
7 |
Πu |
165 |
155 |
0.44 |
0.00 |
0.00 |
0.00 |
7 |
Πu |
165 |
155 |
0.44 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 5030.0 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 4724.2 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.