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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A'
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-324.161610
Energy at 298.15K-324.162555
HF Energy-323.317982
Nuclear repulsion energy111.128793
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 MP2/6-311+G(3df,2p)
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' 891 841 0.00      
2 A2" 699 659 100.64      
3 E' 1464 1381 448.10      
3 E' 1464 1381 448.10      
4 E' 482 455 13.07      
4 E' 482 455 13.07      

Unscaled Zero Point Vibrational Energy (zpe) 2740.7 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 2585.6 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 MP2/6-311+G(3df,2p)
ABC
0.34422 0.34422 0.17211

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
F2 0.000 1.311 0.000
F3 1.135 -0.655 0.000
F4 -1.135 -0.655 0.000

Atom - Atom Distances (Å)
  B1 F2 F3 F4
B11.31091.31091.3109
F21.31092.27062.2706
F31.31092.27062.2706
F41.31092.27062.2706

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