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

using model chemistry: wB97X-D/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 wB97X-D/6-31G*
 hartrees
Energy at 0K-945.876021
Energy at 298.15K-945.877012
HF Energy-945.876021
Nuclear repulsion energy 
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 wB97X-D/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 2729 2588 86.66      
2 A1 748 709 38.91      
3 A1 298 283 1.35      
4 B1 778 738 18.91      
5 B2 1124 1066 245.52      
6 B2 917 870 206.78      

Unscaled Zero Point Vibrational Energy (zpe) 3296.2 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 3126.4 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 wB97X-D/6-31G*
ABC
1.56443 0.10453 0.09798

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.703
H2 0.000 0.000 1.890
Cl3 0.000 1.519 -0.159
Cl4 0.000 -1.519 -0.159

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18721.74591.7459
H21.18722.55022.5502
Cl31.74592.55023.0370
Cl41.74592.55023.0370

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 119.571 H2 B1 Cl4 119.571
Cl3 B1 Cl4 120.858
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.085      
2 H 0.064      
3 Cl -0.074      
4 Cl -0.074      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.670 0.670
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.378 0.000 0.000
y 0.000 -32.565 0.000
z 0.000 0.000 -30.894
Traceless
 xyz
x 1.352 0.000 0.000
y 0.000 -1.929 0.000
z 0.000 0.000 0.577
Polar
3z2-r21.155
x2-y22.188
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.514 0.000 0.000
y 0.000 6.862 0.000
z 0.000 0.000 4.115


<r2> (average value of r2) Å2
<r2> 104.836
(<r2>)1/2 10.239