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

using model chemistry: CCSD(T)=FULL/6-31G**

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)=FULL/6-31G**
 hartrees
Energy at 0K-323.807340
Energy at 298.15K-323.808281
HF Energy-323.194206
Nuclear repulsion energy110.303204
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)=FULL/6-31G**
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' 892 892        
2 A2" 702 702        
3 E' 1505 1505        
3 E' 1505 1505        
4 E' 483 483        
4 E' 483 483        

Unscaled Zero Point Vibrational Energy (zpe) 2784.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2784.4 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)=FULL/6-31G**
ABC
0.33922 0.33922 0.16961

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
F2 0.000 1.321 0.000
F3 1.144 -0.660 0.000
F4 -1.144 -0.660 0.000

Atom - Atom Distances (Å)
  B1 F2 F3 F4
B11.32051.32051.3205
F21.32052.28722.2872
F31.32052.28722.2872
F41.32052.28722.2872

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