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All results from a given calculation for AsH3 (Arsine)

using model chemistry: MP4=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-2236.081205
Energy at 298.15K-2236.082111
HF Energy-2235.898777
Nuclear repulsion energy35.176273
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 MP4=FULL/cc-pVDZ
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 2261 2182        
2 A1 954 920        
3 E 2274 2195        
3 E 2274 2195        
4 E 1039 1003        
4 E 1039 1003        

Unscaled Zero Point Vibrational Energy (zpe) 4920.2 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 4748.5 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 MP4=FULL/cc-pVDZ
ABC
3.76926 3.76926 3.46049

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.070
H2 0.000 1.269 -0.767
H3 1.099 -0.635 -0.767
H4 -1.099 -0.635 -0.767

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.52051.52051.5205
H21.52052.19862.1986
H31.52052.19862.1986
H41.52052.19862.1986

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 92.598 H2 As1 H4 92.598
H3 As1 H4 92.598
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability