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All results from a given calculation for Cl2 (Chlorine diatomic)

using model chemistry: MP4/cc-pV(D+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at MP4/cc-pV(D+d)Z
 hartrees
Energy at 0K-919.276321
Energy at 298.15K 
HF Energy-918.964057
Nuclear repulsion energy75.271713
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/cc-pV(D+d)Z
Rotational Constants (cm-1) from geometry optimized at MP4/cc-pV(D+d)Z
B
0.23359

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pV(D+d)Z

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 1.016
Cl2 0.000 0.000 -1.016

Atom - Atom Distances (Å)
  Cl1 Cl2
Cl12.0316
Cl22.0316

picture of Chlorine diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability