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 |
632 |
562 |
0.00 |
24.20 |
0.09 |
0.17 |
2 |
A1 |
150 |
133 |
0.00 |
1.53 |
0.72 |
0.84 |
3 |
B1 |
603 |
536 |
0.00 |
14.26 |
0.75 |
0.86 |
4 |
B2 |
351 |
312 |
0.96 |
5.89 |
0.75 |
0.86 |
5 |
E |
579 |
515 |
2.40 |
3.13 |
0.75 |
0.86 |
5 |
E |
579 |
515 |
2.40 |
3.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1447.1 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1286.3 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.