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

using model chemistry: MP2/CEP-121G

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-121G
 hartrees
Energy at 0K-32.798156
Energy at 298.15K-32.799090
HF Energy-32.668087
Nuclear repulsion energy24.647346
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-121G
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 2711 2646 98.76      
2 A1 676 660 46.42      
3 A1 280 273 2.80      
4 B1 768 750 18.09      
5 B2 1089 1063 216.59      
6 B2 854 834 270.91      

Unscaled Zero Point Vibrational Energy (zpe) 3189.7 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 3113.1 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-121G
ABC
1.48392 0.09676 0.09084

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.626
H2 0.000 0.000 1.819
Cl3 0.000 1.578 -0.264
Cl4 0.000 -1.578 -0.264

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.19301.81181.8118
H21.19302.61322.6132
Cl31.81182.61323.1566
Cl41.81182.61323.1566

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 119.411 H2 B1 Cl4 119.411
Cl3 B1 Cl4 121.179
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability