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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-32.773958
Energy at 298.15K-32.774882
HF Energy-32.665447
Nuclear repulsion energy24.601387
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 2713 2622 114.59      
2 A1 681 658 48.89      
3 A1 281 272 3.13      
4 B1 765 739 16.64      
5 B2 1093 1056 219.44      
6 B2 865 836 261.54      

Unscaled Zero Point Vibrational Energy (zpe) 3199.2 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 3091.4 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 MP2/CEP-31G
ABC
1.47902 0.09641 0.09051

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 0.727
H2 0.000 0.000 1.924
Cl3 0.000 1.581 -0.164
Cl4 0.000 -1.581 -0.164

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.19691.81481.8148
H21.19692.61892.6189
Cl31.81482.61893.1623
Cl41.81482.61893.1623

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 119.397 H2 B1 Cl4 119.397
Cl3 B1 Cl4 121.207
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability