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All results from a given calculation for AsH3 (Arsine)

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-2225.483250
Energy at 298.15K-2225.484155
HF Energy-2225.346685
Nuclear repulsion energy34.758521
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 CISD/3-21G*
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 2230 2083 56.86      
2 A1 952 889 28.37      
3 E 2240 2093 100.70      
3 E 2240 2093 100.70      
4 E 1044 975 11.72      
4 E 1044 975 11.72      

Unscaled Zero Point Vibrational Energy (zpe) 4873.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4554.1 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 CISD/3-21G*
ABC
3.65775 3.65775 3.41822

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.072
H2 0.000 1.277 -0.787
H3 1.106 -0.639 -0.787
H4 -1.106 -0.639 -0.787

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.53901.53901.5390
H21.53902.21212.2121
H31.53902.21212.2121
H41.53902.21212.2121

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 91.892 H2 As1 H4 91.892
H3 As1 H4 91.892
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability