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All results from a given calculation for AsH3 (Arsine)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-2234.033765
Energy at 298.15K-2234.034673
HF Energy-2233.866406
Nuclear repulsion energy35.317583
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 CCD/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 2302 2181 40.43      
2 A1 950 900 30.48      
3 E 2305 2183 80.96      
3 E 2305 2183 80.96      
4 E 1049 994 14.53      
4 E 1049 994 14.53      

Unscaled Zero Point Vibrational Energy (zpe) 4980.2 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 4717.3 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 CCD/6-31G(2df,p)
ABC
3.80708 3.80708 3.47561

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.069
H2 0.000 1.267 -0.761
H3 1.097 -0.633 -0.761
H4 -1.097 -0.633 -0.761

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.51441.51441.5144
H21.51442.19382.1938
H31.51442.19382.1938
H41.51442.19382.1938

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 92.823 H2 As1 H4 92.823
H3 As1 H4 92.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability