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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-944.671246
Energy at 298.15K-944.672284
HF Energy-944.306562
Nuclear repulsion energy111.660197
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 MP3/6-31G*
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 2782 2611 81.64      
2 A1 769 722 39.51      
3 A1 307 288 1.46      
4 B1 822 772 19.45      
5 B2 1163 1092 249.27      
6 B2 949 891 218.62      

Unscaled Zero Point Vibrational Energy (zpe) 3396.4 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3187.8 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 MP3/6-31G*
ABC
1.59149 0.10530 0.09876

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.695
H2 0.000 0.000 1.881
Cl3 0.000 1.513 -0.158
Cl4 0.000 -1.513 -0.158

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18591.73661.7366
H21.18592.53862.5386
Cl31.73662.53863.0260
Cl41.73662.53863.0260

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 119.400 H2 B1 Cl4 119.400
Cl3 B1 Cl4 121.200
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability