Vibrational Frequencies calculated at MP2/LANL2DZ
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 |
737 |
710 |
80.27 |
12.01 |
0.21 |
0.35 |
2 |
A1 |
289 |
278 |
14.53 |
2.86 |
0.69 |
0.82 |
3 |
B2 |
720 |
694 |
121.53 |
8.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 873.2 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 841.0 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.