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All results from a given calculation for AsH3 (Arsine)

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-2225.488466
Energy at 298.15K-2225.489364
HF Energy-2225.346534
Nuclear repulsion energy34.685584
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 CCD/3-21G*
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 2204 2108 51.77      
2 A1 940 899 25.16      
3 E 2220 2123 91.04      
3 E 2220 2123 91.04      
4 E 1032 987 10.51      
4 E 1032 987 10.51      

Unscaled Zero Point Vibrational Energy (zpe) 4824.3 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4614.4 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 CCD/3-21G*
ABC
3.63787 3.63787 3.41201

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.072
H2 0.000 1.278 -0.791
H3 1.107 -0.639 -0.791
H4 -1.107 -0.639 -0.791

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.54231.54231.5423
H21.54232.21412.2141
H31.54232.21412.2141
H41.54232.21412.2141

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 91.748 H2 As1 H4 91.748
H3 As1 H4 91.748
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability