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 |
Σ |
2795 |
2728 |
21.25 |
68.56 |
0.19 |
0.31 |
2 |
Σ |
1105 |
1078 |
21.92 |
100.20 |
0.22 |
0.37 |
3 |
Π |
657 |
641 |
3.10 |
4.01 |
0.75 |
0.86 |
3 |
Π |
657 |
641 |
3.10 |
4.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2606.2 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 2543.7 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.