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

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-33.055039
Energy at 298.15K-33.056049
HF Energy-32.723237
Nuclear repulsion energy25.397720
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 MP2/CEP-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 2755 2616 110.46      
2 A1 759 721 45.97      
3 A1 299 284 1.56      
4 B1 804 763 13.06      
5 B2 1128 1071 315.33      
6 B2 937 889 238.15      

Unscaled Zero Point Vibrational Energy (zpe) 3340.7 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3171.6 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 MP2/CEP-31G*
ABC
1.55019 0.10363 0.09714

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.706
H2 0.000 0.000 1.899
Cl3 0.000 1.525 -0.160
Cl4 0.000 -1.525 -0.160

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.19301.75361.7536
H21.19302.56192.5619
Cl31.75362.56193.0502
Cl41.75362.56193.0502

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 119.574 H2 B1 Cl4 119.574
Cl3 B1 Cl4 120.851
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability