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' |
3179 |
3018 |
0.00 |
139.79 |
0.25 |
0.40 |
| 2 |
A2" |
424 |
403 |
162.20 |
0.00 |
0.00 |
0.00 |
| 3 |
E' |
3373 |
3203 |
15.32 |
37.61 |
0.75 |
0.86 |
| 3 |
E' |
3373 |
3203 |
15.32 |
37.61 |
0.75 |
0.86 |
| 4 |
E' |
1443 |
1370 |
3.61 |
3.93 |
0.75 |
0.86 |
| 4 |
E' |
1443 |
1370 |
3.61 |
3.93 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6618.1 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 6283.2 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.