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All results from a given calculation for Ga2 (Gallium diatomic)

using model chemistry: CCSD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Piu
Energy calculated at CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-3846.559273
Energy at 298.15K-3846.559569
HF Energy-3846.412256
Nuclear repulsion energy186.632044
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)/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 170 164        

Unscaled Zero Point Vibrational Energy (zpe) 85.1 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 81.9 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 CCSD(T)/aug-cc-pVDZ
B
0.06588

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 1.362
Ga2 0.000 0.000 -1.362

Atom - Atom Distances (Å)
  Ga1 Ga2
Ga12.7249
Ga22.7249

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