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 |
A1 |
2488 |
2362 |
6.95 |
184.21 |
0.00 |
0.00 |
2 |
A1 |
2141 |
2033 |
257.42 |
167.53 |
0.25 |
0.41 |
3 |
A1 |
1101 |
1045 |
14.45 |
26.25 |
0.47 |
0.64 |
4 |
A1 |
667 |
633 |
23.20 |
0.59 |
0.19 |
0.32 |
5 |
E |
2599 |
2467 |
82.90 |
108.35 |
0.75 |
0.86 |
5 |
E |
2599 |
2467 |
82.90 |
108.35 |
0.75 |
0.86 |
6 |
E |
1139 |
1082 |
0.04 |
16.30 |
0.75 |
0.86 |
6 |
E |
1139 |
1082 |
0.04 |
16.30 |
0.75 |
0.86 |
7 |
E |
850 |
807 |
0.77 |
2.30 |
0.75 |
0.86 |
7 |
E |
850 |
807 |
0.77 |
2.30 |
0.75 |
0.86 |
8 |
E |
291 |
277 |
8.46 |
1.26 |
0.75 |
0.86 |
8 |
E |
291 |
277 |
8.46 |
1.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8078.1 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7669.4 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.