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All results from a given calculation for As4 (Arsenic tetramer)

using model chemistry: CCSD(T)=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes Td 1A1
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-8938.142576
Energy at 298.15K 
HF Energy-8936.870126
Nuclear repulsion energy1403.286937
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(T)=FULL/TZVP
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/TZVP
ABC
0.03706 0.03706 0.03706

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.871 0.871 0.871
As2 -0.871 -0.871 0.871
As3 -0.871 0.871 -0.871
As4 0.871 -0.871 -0.871

Atom - Atom Distances (Å)
  As1 As2 As3 As4
As12.46392.46392.4639
As22.46392.46392.4639
As32.46392.46392.4639
As42.46392.46392.4639

picture of Arsenic tetramer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
As1 As2 As3 60.000 As1 As2 As4 60.000
As1 As3 As2 60.000 As1 As3 As4 60.000
As1 As4 As2 60.000 As1 As4 As3 60.000
As2 As1 As3 60.000 As2 As1 As4 60.000
As2 As3 As4 60.000 As2 As4 As3 60.000
As3 As1 As4 60.000 As3 As2 As4 60.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability