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

using model chemistry: CISD/aug-cc-pVDZ

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 CISD/aug-cc-pVDZ
 hartrees
Energy at 0K-919.256660
Energy at 298.15K-919.256626
HF Energy-918.965794
Nuclear repulsion energy75.100415
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 CISD/aug-cc-pVDZ
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 546 546 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 273.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 273.1 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 CISD/aug-cc-pVDZ
B
0.23250

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/aug-cc-pVDZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 1.018
Cl2 0.000 0.000 -1.018

Atom - Atom Distances (Å)
  Cl1 Cl2
Cl12.0364
Cl22.0364

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