Vibrational Frequencies calculated at MP2/aug-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 |
3069 |
2924 |
0.00 |
224.51 |
0.00 |
0.00 |
| 2 |
E |
1589 |
1514 |
0.00 |
2.87 |
0.75 |
0.86 |
| 2 |
E |
1589 |
1514 |
0.00 |
2.87 |
0.75 |
0.86 |
| 3 |
T2 |
3204 |
3053 |
16.26 |
41.98 |
0.75 |
0.86 |
| 3 |
T2 |
3204 |
3053 |
16.26 |
41.98 |
0.75 |
0.86 |
| 3 |
T2 |
3204 |
3053 |
16.26 |
41.98 |
0.75 |
0.86 |
| 4 |
T2 |
1356 |
1292 |
10.91 |
0.02 |
0.75 |
0.86 |
| 4 |
T2 |
1356 |
1292 |
10.91 |
0.02 |
0.75 |
0.86 |
| 4 |
T2 |
1356 |
1292 |
10.91 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9963.7 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 9494.4 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.