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All results from a given calculation for AsH3 (Arsine)

using model chemistry: CCSD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-2236.072470
Energy at 298.15K-2236.073375
HF Energy-2235.898685
Nuclear repulsion energy35.080723
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 CCSD(T)/cc-pVDZ
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 2226 2179        
2 A1 951 931        
3 E 2238 2190        
3 E 2238 2190        
4 E 1034 1012        
4 E 1034 1012        

Unscaled Zero Point Vibrational Energy (zpe) 4860.0 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 4757.0 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 CCSD(T)/cc-pVDZ
ABC
3.74619 3.74619 3.44624

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.070
H2 0.000 1.272 -0.771
H3 1.102 -0.636 -0.771
H4 -1.102 -0.636 -0.771

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.52471.52471.5247
H21.52472.20312.2031
H31.52472.20312.2031
H41.52472.20312.2031

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 92.518 H2 As1 H4 92.518
H3 As1 H4 92.518
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability