Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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 |
3082 |
2919 |
0.00 |
129.89 |
0.00 |
0.00 |
| 2 |
E |
1607 |
1522 |
0.00 |
20.38 |
0.75 |
0.86 |
| 2 |
E |
1607 |
1522 |
0.00 |
20.38 |
0.75 |
0.86 |
| 3 |
T2 |
3219 |
3049 |
21.61 |
56.98 |
0.75 |
0.86 |
| 3 |
T2 |
3219 |
3049 |
21.61 |
56.98 |
0.75 |
0.86 |
| 3 |
T2 |
3219 |
3049 |
21.61 |
56.98 |
0.75 |
0.86 |
| 4 |
T2 |
1387 |
1314 |
21.96 |
1.58 |
0.75 |
0.86 |
| 4 |
T2 |
1387 |
1314 |
21.96 |
1.58 |
0.75 |
0.86 |
| 4 |
T2 |
1387 |
1314 |
21.96 |
1.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10056.7 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 9524.7 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.