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All results from a given calculation for BF3 (Borane, trifluoro-)

using model chemistry: QCISD(TQ)/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A'
Energy calculated at QCISD(TQ)/STO-3G
 hartrees
Energy at 0K-318.777187
Energy at 298.15K-318.777975
HF Energy-318.660613
Nuclear repulsion energy109.699936
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(TQ)/STO-3G
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' 922 922        
2 A2" 646 646        
3 E' 1589 1589        
3 E' 1589 1589        
4 E' 488 488        
4 E' 488 488        

Unscaled Zero Point Vibrational Energy (zpe) 2860.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2860.7 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(TQ)/STO-3G
ABC
0.33552 0.33552 0.16776

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/STO-3G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
F2 0.000 1.328 0.000
F3 1.150 -0.664 0.000
F4 -1.150 -0.664 0.000

Atom - Atom Distances (Å)
  B1 F2 F3 F4
B11.32781.32781.3278
F21.32782.29982.2998
F31.32782.29982.2998
F41.32782.29982.2998

picture of Borane, trifluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 B1 F3 120.000 F2 B1 F4 120.000
F3 B1 F4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability