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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-944.675570
Energy at 298.15K-944.676622
HF Energy-944.307496
Nuclear repulsion energy112.008845
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=FULL/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 2815 2630 90.85      
2 A1 774 723 37.01      
3 A1 309 288 1.31      
4 B1 832 777 21.14      
5 B2 1172 1095 256.63      
6 B2 957 894 225.62      

Unscaled Zero Point Vibrational Energy (zpe) 3428.8 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3203.9 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=FULL/6-31G**
ABC
1.60573 0.10589 0.09934

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.693
H2 0.000 0.000 1.870
Cl3 0.000 1.509 -0.157
Cl4 0.000 -1.509 -0.157

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.17721.73141.7314
H21.17722.52652.5265
Cl31.73142.52653.0175
Cl41.73142.52653.0175

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 119.379 H2 B1 Cl4 119.379
Cl3 B1 Cl4 121.241
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability