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

using model chemistry: MP2=FULL/6-311+G(3df,2pd)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A'
Energy calculated at MP2=FULL/6-311+G(3df,2pd)
 hartrees
Energy at 0K-324.252848
Energy at 298.15K-324.253793
HF Energy-323.318249
Nuclear repulsion energy111.317399
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 MP2=FULL/6-311+G(3df,2pd)
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' 894 894 0.00      
2 A2" 702 702 100.41      
3 E' 1469 1469 448.45      
3 E' 1469 1469 448.45      
4 E' 483 483 13.09      
4 E' 483 483 13.09      

Unscaled Zero Point Vibrational Energy (zpe) 2750.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2750.3 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 MP2=FULL/6-311+G(3df,2pd)
ABC
0.34539 0.34539 0.17270

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2pd)

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
F2 0.000 1.309 0.000
F3 1.133 -0.654 0.000
F4 -1.133 -0.654 0.000

Atom - Atom Distances (Å)
  B1 F2 F3 F4
B11.30871.30871.3087
F21.30872.26672.2667
F31.30872.26672.2667
F41.30872.26672.2667

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