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All results from a given calculation for AsH3 (Arsine)

using model chemistry: MP2/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 MP2/TZVP
 hartrees
Energy at 0K-2236.170014
Energy at 298.15K-2236.170938
HF Energy-2235.928185
Nuclear repulsion energy35.595621
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/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 2306 2186 66.80      
2 A1 974 923 28.77      
3 E 2314 2194 112.17      
3 E 2314 2194 112.17      
4 E 1082 1025 14.13      
4 E 1082 1025 14.13      

Unscaled Zero Point Vibrational Energy (zpe) 5036.0 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 4773.7 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/TZVP
ABC
3.87461 3.87461 3.51810

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.068
H2 0.000 1.259 -0.752
H3 1.090 -0.629 -0.752
H4 -1.090 -0.629 -0.752

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.50251.50251.5025
H21.50252.18052.1805
H31.50252.18052.1805
H41.50252.18052.1805

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 93.040 H2 As1 H4 93.040
H3 As1 H4 93.040
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability