Vibrational Frequencies calculated at MP2/6-31G
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 |
2167 |
2074 |
15.48 |
235.23 |
0.12 |
0.21 |
2 |
A1 |
744 |
712 |
102.69 |
0.36 |
0.55 |
0.71 |
3 |
E |
2212 |
2116 |
181.47 |
88.03 |
0.75 |
0.86 |
3 |
E |
2212 |
2116 |
181.47 |
88.03 |
0.75 |
0.86 |
4 |
E |
933 |
892 |
82.80 |
37.69 |
0.75 |
0.86 |
4 |
E |
933 |
892 |
82.80 |
37.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4599.9 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 4401.1 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.