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All results from a given calculation for AsH3 (Arsine)

using model chemistry: QCISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-2233.863377
Energy at 298.15K-2233.864305
HF Energy-2233.717979
Nuclear repulsion energy35.401616
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 QCISD/6-31G**
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 2314 2178 56.57      
2 A1 983 925 32.78      
3 E 2326 2190 105.18      
3 E 2326 2190 105.18      
4 E 1100 1035 13.85      
4 E 1100 1035 13.85      

Unscaled Zero Point Vibrational Energy (zpe) 5073.9 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 4776.6 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 QCISD/6-31G**
ABC
3.79692 3.79692 3.54131

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.070
H2 0.000 1.255 -0.772
H3 1.087 -0.627 -0.772
H4 -1.087 -0.627 -0.772

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.51101.51101.5110
H21.51102.17332.1733
H31.51102.17332.1733
H41.51102.17332.1733

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 91.970 H2 As1 H4 91.970
H3 As1 H4 91.970
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability