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

using model chemistry: CCSD=FULL/CEP-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=FULL/CEP-31G
 hartrees
Energy at 0K-74.711209
Energy at 298.15K-74.712005
HF Energy-74.370845
Nuclear repulsion energy57.540781
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=FULL/CEP-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' 793 793 0.00      
2 A2" 650 650 145.53      
3 E' 1352 1352 454.44      
3 E' 1352 1352 454.43      
4 E' 438 438 24.56      
4 E' 438 438 24.56      

Unscaled Zero Point Vibrational Energy (zpe) 2512.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2512.0 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=FULL/CEP-31G
ABC
0.31987 0.31987 0.15994

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/CEP-31G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
F2 0.000 1.360 0.000
F3 1.178 -0.680 0.000
F4 -1.178 -0.680 0.000

Atom - Atom Distances (Å)
  B1 F2 F3 F4
B11.35991.35991.3599
F21.35992.35542.3554
F31.35992.35542.3554
F41.35992.35542.3554

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