Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
| 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 |
3120 |
2933 |
0.00 |
106.28 |
0.00 |
0.00 |
| 2 |
E |
1616 |
1519 |
0.00 |
21.08 |
0.75 |
0.86 |
| 2 |
E |
1616 |
1519 |
0.00 |
21.08 |
0.75 |
0.86 |
| 3 |
T2 |
3266 |
3070 |
11.80 |
44.21 |
0.75 |
0.86 |
| 3 |
T2 |
3266 |
3070 |
11.80 |
44.21 |
0.75 |
0.86 |
| 3 |
T2 |
3266 |
3070 |
11.80 |
44.21 |
0.75 |
0.86 |
| 4 |
T2 |
1376 |
1294 |
13.75 |
1.55 |
0.75 |
0.86 |
| 4 |
T2 |
1376 |
1294 |
13.75 |
1.55 |
0.75 |
0.86 |
| 4 |
T2 |
1376 |
1294 |
13.75 |
1.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10139.1 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 9529.7 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.