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All results from a given calculation for AsH3 (Arsine)

using model chemistry: QCISD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD(T)/TZVP
 hartrees
Energy at 0K-2236.195933
Energy at 298.15K-2236.196849
HF Energy-2235.928151
Nuclear repulsion energy35.369645
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 QCISD(T)/TZVP
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 2231 2149        
2 A1 967 931        
3 E 2236 2154        
3 E 2236 2154        
4 E 1060 1021        
4 E 1060 1021        

Unscaled Zero Point Vibrational Energy (zpe) 4895.3 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 4715.1 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 QCISD(T)/TZVP
ABC
3.81287 3.81287 3.49512

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.069
H2 0.000 1.263 -0.762
H3 1.094 -0.632 -0.762
H4 -1.094 -0.632 -0.762

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.51221.51221.5122
H21.51222.18762.1876
H31.51222.18762.1876
H41.51222.18762.1876

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 92.660 H2 As1 H4 92.660
H3 As1 H4 92.660
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability