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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-944.674203
Energy at 298.15K-944.675232
HF Energy-944.306581
Nuclear repulsion energy111.527211
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 CCSD/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 2757 2604        
2 A1 765 722        
3 A1 306 289        
4 B1 814 768        
5 B2 1155 1091        
6 B2 944 892        

Unscaled Zero Point Vibrational Energy (zpe) 3370.4 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3182.7 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 CCSD/6-31G*
ABC
1.58676 0.10505 0.09853

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 1.515 -0.158
Cl4 0.000 -1.515 -0.158

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18791.73881.7388
H21.18792.54222.5422
Cl31.73882.54223.0296
Cl41.73882.54223.0296

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 119.407 H2 B1 Cl4 119.407
Cl3 B1 Cl4 121.187
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability