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 Ga2 (Gallium diatomic)

using model chemistry: QCISD/aug-cc-pVTZ

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 QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-3846.809472
Energy at 298.15K-3846.809784
HF Energy-3846.550481
Nuclear repulsion energy191.732766
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 QCISD/aug-cc-pVTZ
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 180 173 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 90.0 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 86.6 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 QCISD/aug-cc-pVTZ
B
0.06953

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 1.326
Ga2 0.000 0.000 -1.326

Atom - Atom Distances (Å)
  Ga1 Ga2
Ga12.6523
Ga22.6523

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