Vibrational Frequencies calculated at MP2=FULL/daug-cc-pVTZ
| 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 |
3087 |
3087 |
0.00 |
223.87 |
0.00 |
0.00 |
| 2 |
E |
1596 |
1596 |
0.00 |
2.83 |
0.75 |
0.86 |
| 2 |
E |
1596 |
1596 |
0.00 |
2.83 |
0.75 |
0.86 |
| 3 |
T2 |
3203 |
3203 |
15.45 |
41.37 |
0.75 |
0.86 |
| 3 |
T2 |
3203 |
3203 |
15.45 |
41.37 |
0.75 |
0.86 |
| 3 |
T2 |
3203 |
3203 |
15.45 |
41.37 |
0.75 |
0.86 |
| 4 |
T2 |
1362 |
1362 |
11.44 |
0.02 |
0.75 |
0.86 |
| 4 |
T2 |
1362 |
1362 |
11.44 |
0.02 |
0.75 |
0.86 |
| 4 |
T2 |
1362 |
1362 |
11.44 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9987.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9987.2 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.