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All results from a given calculation for BCl3 (Borane, trichloro-)

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at QCISD(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-1404.409469
Energy at 298.15K 
HF Energy-1403.388560
Nuclear repulsion energy230.075775
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(T)=FULL/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at QCISD(T)=FULL/aug-cc-pVQZ
ABC
0.10643 0.10643 0.05322

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVQZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
Cl2 0.000 1.738 0.000
Cl3 1.505 -0.869 0.000
Cl4 -1.505 -0.869 0.000

Atom - Atom Distances (Å)
  B1 Cl2 Cl3 Cl4
B11.73771.73771.7377
Cl21.73773.00983.0098
Cl31.73773.00983.0098
Cl41.73773.00983.0098

picture of Borane, trichloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 Cl3 120.000 Cl2 B1 Cl4 120.000
Cl3 B1 Cl4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability