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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-944.382635
Energy at 298.15K-944.383601
HF Energy-944.244140
Nuclear repulsion energy108.120913
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 MP2/6-31G
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 2811 2690 77.88      
2 A1 690 661 42.58      
3 A1 294 281 2.13      
4 B1 806 771 21.49      
5 B2 1141 1091 160.38      
6 B2 864 826 252.49      

Unscaled Zero Point Vibrational Energy (zpe) 3302.6 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 3159.9 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 MP2/6-31G
ABC
1.51406 0.09836 0.09236

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.719
H2 0.000 0.000 1.900
Cl3 0.000 1.565 -0.162
Cl4 0.000 -1.565 -0.162

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18101.79621.7962
H21.18102.58882.5888
Cl31.79622.58883.1308
Cl41.79622.58883.1308

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 119.365 H2 B1 Cl4 119.365
Cl3 B1 Cl4 121.270
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability