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 |
1556 |
1518 |
14.38 |
28.87 |
0.09 |
0.17 |
2 |
A1 |
702 |
685 |
157.46 |
56.98 |
0.33 |
0.49 |
3 |
B2 |
357i |
348i |
150.33 |
7.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 950.6 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 927.8 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.