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

using model chemistry: B3LYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A'
Energy calculated at B3LYP/TZVP
 hartrees
Energy at 0K-324.702290
Energy at 298.15K-324.703206
HF Energy-324.702290
Nuclear repulsion energy110.623350
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 B3LYP/TZVP
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' 887 856 0.00      
2 A2" 681 658 105.44      
3 E' 1456 1406 473.94      
3 E' 1456 1406 473.98      
4 E' 471 454 14.06      
4 E' 471 454 14.06      

Unscaled Zero Point Vibrational Energy (zpe) 2711.1 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 2617.3 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 B3LYP/TZVP
ABC
0.34110 0.34110 0.17055

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
F2 0.000 1.317 0.000
F3 1.140 -0.658 0.000
F4 -1.140 -0.658 0.000

Atom - Atom Distances (Å)
  B1 F2 F3 F4
B11.31691.31691.3169
F21.31692.28092.2809
F31.31692.28092.2809
F41.31692.28092.2809

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