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All results from a given calculation for AsH3 (Arsine)

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-2236.372843
Energy at 298.15K-2236.373756
HF Energy-2235.879491
Nuclear repulsion energy35.154900
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=FULL/6-311G*
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 2213 2096 60.89      
2 A1 962 911 19.43      
3 E 2232 2114 101.08      
3 E 2232 2114 101.08      
4 E 1059 1003 9.77      
4 E 1059 1003 9.77      

Unscaled Zero Point Vibrational Energy (zpe) 4878.2 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 4620.2 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=FULL/6-311G*
ABC
3.75954 3.75954 3.46521

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.070
H2 0.000 1.268 -0.770
H3 1.099 -0.634 -0.770
H4 -1.099 -0.634 -0.770

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.52151.52151.5215
H21.52152.19712.1971
H31.52152.19712.1971
H41.52152.19712.1971

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 92.441 H2 As1 H4 92.441
H3 As1 H4 92.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability