Vibrational Frequencies calculated at MP2=FULL/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 |
3539 |
3146 |
19.08 |
48.22 |
0.07 |
0.12 |
2 |
A1 |
1460 |
1298 |
36.06 |
6.51 |
0.40 |
0.57 |
3 |
E |
3814 |
3390 |
18.13 |
22.64 |
0.75 |
0.86 |
3 |
E |
3814 |
3390 |
18.13 |
22.64 |
0.75 |
0.86 |
4 |
E |
1991 |
1770 |
0.53 |
13.13 |
0.75 |
0.86 |
4 |
E |
1991 |
1770 |
0.53 |
13.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8304.0 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7381.5 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.