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

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-944.637217
Energy at 298.15K-944.638260
HF Energy-944.306601
Nuclear repulsion energy111.646278
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 CISD/6-31G*
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 2806 2598 87.69      
2 A1 771 714 41.75      
3 A1 309 286 1.60      
4 B1 828 766 22.90      
5 B2 1172 1085 255.01      
6 B2 951 881 223.81      

Unscaled Zero Point Vibrational Energy (zpe) 3418.3 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3164.7 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 CISD/6-31G*
ABC
1.58782 0.10531 0.09876

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.697
H2 0.000 0.000 1.880
Cl3 0.000 1.513 -0.158
Cl4 0.000 -1.513 -0.158

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18311.73741.7374
H21.18312.53772.5377
Cl31.73742.53773.0258
Cl41.73742.53773.0258

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 119.453 H2 B1 Cl4 119.453
Cl3 B1 Cl4 121.093
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability