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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-944.685099
Energy at 298.15K-944.686118
HF Energy-944.306589
Nuclear repulsion energy111.387732
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)/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 2741 2629        
2 A1 759 728        
3 A1 303 291        
4 B1 806 774        
5 B2 1147 1100        
6 B2 938 900        

Unscaled Zero Point Vibrational Energy (zpe) 3347.2 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3211.0 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 QCISD(T)/6-31G*
ABC
1.58299 0.10478 0.09828

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/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 1.886
Cl3 0.000 1.517 -0.158
Cl4 0.000 -1.517 -0.158

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18941.74101.7410
H21.18942.54542.5454
Cl31.74102.54543.0334
Cl41.74102.54543.0334

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 119.404 H2 B1 Cl4 119.404
Cl3 B1 Cl4 121.192
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability