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 GaF3 (Gallium trifluoride)

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-2211.108515
Energy at 298.15K-2211.110003
HF Energy-2210.746720
Nuclear repulsion energy305.872528
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/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1' 784 738 0.00      
2 A2" 205 193 88.95      
3 E' 890 837 58.06      
3 E' 890 837 58.06      
4 E' 247 232 40.51      
4 E' 247 232 40.51      

Unscaled Zero Point Vibrational Energy (zpe) 1630.6 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 1534.9 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 CISD/3-21G
ABC
0.20693 0.20693 0.10346

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
F2 0.000 1.691 0.000
F3 1.464 -0.845 0.000
F4 -1.464 -0.845 0.000

Atom - Atom Distances (Å)
  Ga1 F2 F3 F4
Ga11.69081.69081.6908
F21.69082.92852.9285
F31.69082.92852.9285
F41.69082.92852.9285

picture of Gallium trifluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Ga1 F3 120.000 F2 Ga1 F4 120.000
F3 Ga1 F4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability