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

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-944.671655
Energy at 298.15K-944.672689
HF Energy-944.306560
Nuclear repulsion energy111.599167
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 CCD/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 2760 2613 82.80      
2 A1 767 726 39.66      
3 A1 307 290 1.48      
4 B1 819 775 19.69      
5 B2 1159 1097 251.85      
6 B2 946 895 213.74      

Unscaled Zero Point Vibrational Energy (zpe) 3379.2 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 3198.4 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 CCD/6-31G*
ABC
1.58733 0.10522 0.09868

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.696
H2 0.000 0.000 1.884
Cl3 0.000 1.514 -0.158
Cl4 0.000 -1.514 -0.158

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18801.73761.7376
H21.18802.54142.5414
Cl31.73762.54143.0271
Cl41.73762.54143.0271

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 119.420 H2 B1 Cl4 119.420
Cl3 B1 Cl4 121.160
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability