Vibrational Frequencies calculated at MP2/CEP-121G
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 |
2797 |
2730 |
0.00 |
1599.17 |
0.00 |
0.00 |
2 |
E |
1537 |
1500 |
0.00 |
1600.92 |
0.75 |
0.86 |
2 |
E |
1537 |
1500 |
0.00 |
1600.92 |
0.75 |
0.86 |
3 |
T2 |
2712 |
2647 |
1326.68 |
2871.76 |
0.75 |
0.86 |
3 |
T2 |
2712 |
2647 |
1326.68 |
2871.80 |
0.75 |
0.86 |
3 |
T2 |
2712 |
2647 |
1326.68 |
2871.72 |
0.75 |
0.86 |
4 |
T2 |
1329 |
1297 |
8.52 |
710.13 |
0.75 |
0.86 |
4 |
T2 |
1329 |
1297 |
8.52 |
710.13 |
0.75 |
0.86 |
4 |
T2 |
1329 |
1297 |
8.52 |
710.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8996.4 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8780.4 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.