Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
| 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 |
3073 |
2918 |
0.00 |
223.94 |
0.00 |
0.00 |
| 2 |
E |
1585 |
1505 |
0.00 |
2.84 |
0.75 |
0.86 |
| 2 |
E |
1585 |
1505 |
0.00 |
2.84 |
0.75 |
0.86 |
| 3 |
T2 |
3211 |
3049 |
15.44 |
41.43 |
0.75 |
0.86 |
| 3 |
T2 |
3211 |
3049 |
15.44 |
41.43 |
0.75 |
0.86 |
| 3 |
T2 |
3211 |
3049 |
15.44 |
41.43 |
0.75 |
0.86 |
| 4 |
T2 |
1350 |
1282 |
11.47 |
0.02 |
0.75 |
0.86 |
| 4 |
T2 |
1350 |
1282 |
11.47 |
0.02 |
0.75 |
0.86 |
| 4 |
T2 |
1350 |
1282 |
11.47 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9962.5 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 9461.4 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.