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 |
A' |
1594 |
1390 |
1894.04 |
430.38 |
0.68 |
0.81 |
| 2 |
A' |
714 |
623 |
27.60 |
71.09 |
0.48 |
0.65 |
| 3 |
A' |
350 |
306 |
9.10 |
4.90 |
0.70 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 1329.5 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 1159.1 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.