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 |
2400 |
2278 |
62.17 |
80.84 |
0.18 |
0.30 |
2 |
A1 |
813 |
772 |
88.05 |
4.49 |
0.01 |
0.01 |
3 |
A1 |
404 |
383 |
74.50 |
1.12 |
0.65 |
0.79 |
4 |
E |
957 |
908 |
277.85 |
0.60 |
0.75 |
0.86 |
4 |
E |
957 |
908 |
277.85 |
0.60 |
0.75 |
0.86 |
5 |
E |
838 |
796 |
11.56 |
7.76 |
0.75 |
0.86 |
5 |
E |
838 |
796 |
11.56 |
7.76 |
0.75 |
0.86 |
6 |
E |
286 |
272 |
14.57 |
0.76 |
0.75 |
0.86 |
6 |
E |
286 |
272 |
14.57 |
0.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3888.8 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3692.0 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.