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All results from a given calculation for AsH3 (Arsine)

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-2236.229024
Energy at 298.15K-2236.229930
HF Energy-2235.973739
Nuclear repulsion energy35.468518
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/cc-pVTZ
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 2275 2174 61.92      
2 A1 941 899 32.16      
3 E 2294 2192 103.41      
3 E 2294 2192 103.41      
4 E 1038 992 14.44      
4 E 1038 992 14.44      

Unscaled Zero Point Vibrational Energy (zpe) 4940.0 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 4720.1 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/cc-pVTZ
ABC
3.83973 3.83973 3.50530

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.069
H2 0.000 1.261 -0.758
H3 1.092 -0.631 -0.758
H4 -1.092 -0.631 -0.758

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.50791.50791.5079
H21.50792.18452.1845
H31.50792.18452.1845
H41.50792.18452.1845

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 92.824 H2 As1 H4 92.824
H3 As1 H4 92.824
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability