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All results from a given calculation for AsH3 (Arsine)

using model chemistry: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-2236.275032
Energy at 298.15K-2236.275950
HF Energy-2235.928186
Nuclear repulsion energy35.360871
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 CCSD=FULL/TZVP
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 2236 2119 72.93      
2 A1 973 922 32.36      
3 E 2240 2122 122.08      
3 E 2240 2122 122.08      
4 E 1064 1008 13.96      
4 E 1064 1008 13.96      

Unscaled Zero Point Vibrational Energy (zpe) 4907.6 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 4650.0 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 CCSD=FULL/TZVP
ABC
3.81515 3.81515 3.48630

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.069
H2 0.000 1.265 -0.761
H3 1.095 -0.632 -0.761
H4 -1.095 -0.632 -0.761

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.51251.51251.5125
H21.51252.19042.1904
H31.51252.19042.1904
H41.51252.19042.1904

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 92.785 H2 As1 H4 92.785
H3 As1 H4 92.785
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability