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 |
A1 |
2380 |
2235 |
41.94 |
228.04 |
0.04 |
0.08 |
2 |
A1 |
1040 |
977 |
290.78 |
11.44 |
0.68 |
0.81 |
3 |
A1 |
857 |
805 |
87.30 |
5.87 |
0.36 |
0.53 |
4 |
E |
2390 |
2245 |
176.54 |
57.19 |
0.75 |
0.86 |
4 |
E |
2390 |
2245 |
176.54 |
57.19 |
0.75 |
0.86 |
5 |
E |
1017 |
955 |
117.59 |
16.83 |
0.75 |
0.86 |
5 |
E |
1017 |
955 |
117.59 |
16.83 |
0.75 |
0.86 |
6 |
E |
738 |
693 |
60.42 |
15.08 |
0.75 |
0.86 |
6 |
E |
738 |
693 |
60.42 |
15.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6283.7 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 5901.7 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.