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All results from a given calculation for AsH3 (Arsine)

using model chemistry: MP2/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-2236.213615
Energy at 298.15K 
HF Energy-2235.973681
Nuclear repulsion energy35.676678
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 MP2/aug-cc-pVTZ
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 2314 2205 60.77      
2 A1 932 888 28.40      
3 E 2347 2237 90.01      
3 E 2347 2237 90.01      
4 E 1051 1002 14.85      
4 E 1051 1002 14.85      

Unscaled Zero Point Vibrational Energy (zpe) 5021.5 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 4785.0 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 MP2/aug-cc-pVTZ
ABC
3.87446 3.87446 3.56452

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.069
H2 0.000 1.251 -0.758
H3 1.083 -0.625 -0.758
H4 -1.083 -0.625 -0.758

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.49921.49921.4992
H21.49922.16622.1662
H31.49922.16622.1662
H41.49922.16622.1662

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 92.515 H2 As1 H4 92.515
H3 As1 H4 92.515
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability