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All results from a given calculation for BHCl2 (Borane, dichloro-)

using model chemistry: MP2/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pV(T+d)Z
 hartrees
Energy at 0K-944.868956
Energy at 298.15K 
Nuclear repulsion energy111.838039
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/cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pV(T+d)Z
ABC
1.57732 0.10588 0.09922

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.700
H2 0.000 0.000 1.880
Cl3 0.000 1.509 -0.158
Cl4 0.000 -1.509 -0.158

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18021.73591.7359
H21.18022.53632.5363
Cl31.73592.53633.0176
Cl41.73592.53633.0176

picture of Borane, dichloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 Cl3 119.640 H2 B1 Cl4 119.640
Cl3 B1 Cl4 120.721
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability