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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-944.668094
Energy at 298.15K-944.669137
HF Energy-944.306467
Nuclear repulsion energy111.934067
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 2793 2631 84.85      
2 A1 773 728 37.66      
3 A1 309 291 1.31      
4 B1 824 777 18.86      
5 B2 1167 1099 250.82      
6 B2 953 898 224.04      

Unscaled Zero Point Vibrational Energy (zpe) 3409.2 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3212.1 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=FULL/6-31G*
ABC
1.59648 0.10586 0.09927

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 0.694
H2 0.000 0.000 1.879
Cl3 0.000 1.509 -0.157
Cl4 0.000 -1.509 -0.157

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18481.73241.7324
H21.18482.53412.5341
Cl31.73242.53413.0180
Cl41.73242.53413.0180

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 119.422 H2 B1 Cl4 119.422
Cl3 B1 Cl4 121.156
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability