Vibrational Frequencies calculated at MP2/STO-3G
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 |
2739 |
2388 |
38.17 |
49.97 |
0.31 |
0.47 |
2 |
A1 |
818 |
713 |
24.93 |
5.19 |
0.00 |
0.00 |
3 |
A1 |
386 |
336 |
55.66 |
1.50 |
0.74 |
0.85 |
4 |
E |
1065 |
929 |
179.21 |
1.63 |
0.75 |
0.86 |
4 |
E |
1065 |
929 |
179.21 |
1.63 |
0.75 |
0.86 |
5 |
E |
914 |
797 |
28.78 |
10.22 |
0.75 |
0.86 |
5 |
E |
914 |
797 |
28.78 |
10.22 |
0.75 |
0.86 |
6 |
E |
293 |
255 |
11.31 |
1.38 |
0.75 |
0.86 |
6 |
E |
293 |
255 |
11.31 |
1.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4243.5 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 3699.9 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.