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All results from a given calculation for AsH3 (Arsine)

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-7.798466
Energy at 298.15K-7.799376
HF Energy-7.741407
Nuclear repulsion energy5.857418
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/CEP-121G
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 2135 2084 175.04      
2 A1 958 935 135.37      
3 E 2169 2117 238.78      
3 E 2169 2117 238.78      
4 E 1038 1013 40.83      
4 E 1038 1013 40.83      

Unscaled Zero Point Vibrational Energy (zpe) 4752.9 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 4638.9 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/CEP-121G
ABC
3.67165 3.67165 3.35010

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.070
H2 0.000 1.290 -0.775
H3 1.117 -0.645 -0.775
H4 -1.117 -0.645 -0.775

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.54221.54221.5422
H21.54222.23452.2345
H31.54222.23452.2345
H41.54222.23452.2345

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 92.845 H2 As1 H4 92.845
H3 As1 H4 92.845
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability