Vibrational Frequencies calculated at MP2=FULL/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' |
3243 |
3031 |
0.00 |
107.29 |
0.11 |
0.19 |
| 2 |
A2" |
394 |
368 |
81.06 |
0.00 |
0.00 |
0.00 |
| 3 |
E' |
3442 |
3216 |
4.83 |
30.40 |
0.75 |
0.86 |
| 3 |
E' |
3442 |
3216 |
4.83 |
30.40 |
0.75 |
0.86 |
| 4 |
E' |
1491 |
1394 |
1.47 |
3.68 |
0.75 |
0.86 |
| 4 |
E' |
1491 |
1394 |
1.47 |
3.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6751.6 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6308.7 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.