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

using model chemistry: CCD/TZVP

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/TZVP
 hartrees
Energy at 0K-919.271948
Energy at 298.15K-919.271911
HF Energy-918.967561
Nuclear repulsion energy75.070149
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/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 Σg 542 514 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 271.1 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 257.0 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 CCD/TZVP
B
0.23232

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 1.019
Cl2 0.000 0.000 -1.019

Atom - Atom Distances (Å)
  Cl1 Cl2
Cl12.0372
Cl22.0372

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