return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-944.654639
Energy at 298.15K 
HF Energy-944.308795
Nuclear repulsion energy111.866301
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
1.60002 0.10564 0.09910

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.694
H2 0.000 0.000 1.872
Cl3 0.000 1.511 -0.157
Cl4 0.000 -1.511 -0.157

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.17851.73381.7338
H21.17852.53002.5300
Cl31.73382.53003.0210
Cl41.73382.53003.0210

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 119.399 H2 B1 Cl4 119.399
Cl3 B1 Cl4 121.203
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability