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

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-323.985268
Energy at 298.15K-323.986252
HF Energy-323.214536
Nuclear repulsion energy111.512820
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/6-31G(2df,p)
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' 911 863 0.00      
2 A2" 718 680 96.93      
3 E' 1523 1443 376.09      
3 E' 1523 1443 376.09      
4 E' 499 473 11.99      
4 E' 499 473 11.99      

Unscaled Zero Point Vibrational Energy (zpe) 2836.1 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 2686.9 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 QCISD/6-31G(2df,p)
ABC
0.34661 0.34661 0.17330

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
F2 0.000 1.306 0.000
F3 1.131 -0.653 0.000
F4 -1.131 -0.653 0.000

Atom - Atom Distances (Å)
  B1 F2 F3 F4
B11.30641.30641.3064
F21.30642.26282.2628
F31.30642.26282.2628
F41.30642.26282.2628

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