return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/6-311+G(3df,2p)

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 CCD/6-311+G(3df,2p)
 hartrees
Energy at 0K-919.389662
Energy at 298.15K-919.389642
HF Energy-918.983912
Nuclear repulsion energy76.666073
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 CCD/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 568 535 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 283.8 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 267.6 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 CCD/6-311+G(3df,2p)
B
0.24230

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311+G(3df,2p)

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.997
Cl2 0.000 0.000 -0.997

Atom - Atom Distances (Å)
  Cl1 Cl2
Cl11.9948
Cl21.9948

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