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' |
3473 |
3345 |
30.63 |
169.88 |
0.31 |
0.47 |
| 2 |
A' |
1228 |
1183 |
69.52 |
15.30 |
0.52 |
0.69 |
| 3 |
A' |
1096 |
1055 |
210.84 |
5.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2898.2 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2791.2 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.