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All results from a given calculation for AsO2 (Aresenic dioxide)

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-2384.201116
Energy at 298.15K-2384.200020
HF Energy-2384.201116
Nuclear repulsion energy182.841457
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at TPSSh/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 928 896 1.87      
2 A1 269 259 16.21      
3 B2 952 918 19.44      

Unscaled Zero Point Vibrational Energy (zpe) 1074.3 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1036.7 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.
Rotational Constants (cm-1) from geometry optimized at TPSSh/6-31G(2df,p)
ABC
1.45039 0.24592 0.21027

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.239
O2 0.000 1.464 -0.493
O3 0.000 -1.464 -0.493

Atom - Atom Distances (Å)
  As1 O2 O3
As11.63701.6370
O21.63702.9289
O31.63702.9289

picture of Aresenic dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 As1 O3 126.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability