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

using model chemistry: CCSD(T)/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A'
Energy calculated at CCSD(T)/SDD
 hartrees
Energy at 0K-323.563216
Energy at 298.15K-323.563947
HF Energy-323.156383
Nuclear repulsion energy106.427541
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)/SDD
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' 779 735        
2 A2" 643 606        
3 E' 1344 1268        
3 E' 1344 1268        
4 E' 409 386        
4 E' 409 386        

Unscaled Zero Point Vibrational Energy (zpe) 2464.5 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 2324.3 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)/SDD
ABC
0.31563 0.31563 0.15781

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
F2 0.000 1.369 0.000
F3 1.186 -0.685 0.000
F4 -1.186 -0.685 0.000

Atom - Atom Distances (Å)
  B1 F2 F3 F4
B11.36901.36901.3690
F21.36902.37122.3712
F31.36902.37122.3712
F41.36902.37122.3712

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