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 |
A' |
3612 |
3479 |
47.22 |
111.10 |
0.33 |
0.50 |
2 |
A' |
1172 |
1129 |
67.16 |
21.11 |
0.66 |
0.79 |
3 |
A' |
828 |
797 |
100.18 |
28.11 |
0.36 |
0.53 |
Unscaled Zero Point Vibrational Energy (zpe) 2806.1 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2702.6 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.