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 |
3111 |
2934 |
0.00 |
110.17 |
0.00 |
0.00 |
| 2 |
E |
1625 |
1532 |
0.00 |
32.03 |
0.75 |
0.86 |
| 2 |
E |
1625 |
1532 |
0.00 |
32.03 |
0.75 |
0.86 |
| 3 |
T2 |
3249 |
3063 |
19.68 |
50.40 |
0.75 |
0.86 |
| 3 |
T2 |
3249 |
3063 |
19.68 |
50.40 |
0.75 |
0.86 |
| 3 |
T2 |
3249 |
3063 |
19.68 |
50.40 |
0.75 |
0.86 |
| 4 |
T2 |
1414 |
1333 |
16.00 |
3.02 |
0.75 |
0.86 |
| 4 |
T2 |
1414 |
1333 |
16.00 |
3.02 |
0.75 |
0.86 |
| 4 |
T2 |
1414 |
1333 |
16.00 |
3.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10173.5 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 9593.6 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.