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

using model chemistry: B97D3/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-945.989623
Energy at 298.15K-945.990570
HF Energy-945.989623
Nuclear repulsion energy110.668020
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 B97D3/6-311G**
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 2650 2612 89.72      
2 A1 708 698 34.79      
3 A1 287 283 0.81      
4 B1 762 751 10.91      
5 B2 1061 1046 212.59      
6 B2 861 849 263.72      

Unscaled Zero Point Vibrational Energy (zpe) 3164.5 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 3119.3 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 B97D3/6-311G**
ABC
1.54704 0.10364 0.09713

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.708
H2 0.000 0.000 1.896
Cl3 0.000 1.525 -0.160
Cl4 0.000 -1.525 -0.160

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18881.75451.7545
H21.18882.56012.5601
Cl31.75452.56013.0501
Cl41.75452.56013.0501

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 119.582 H2 B1 Cl4 119.582
Cl3 B1 Cl4 120.835
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.104      
2 H 0.083      
3 Cl -0.093      
4 Cl -0.093      


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 0.612 0.612
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.894 0.000 0.000
y 0.000 -32.950 0.000
z 0.000 0.000 -31.473
Traceless
 xyz
x 1.318 0.000 0.000
y 0.000 -1.767 0.000
z 0.000 0.000 0.449
Polar
3z2-r20.898
x2-y22.056
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.996 0.000 0.000
y 0.000 7.691 0.000
z 0.000 0.000 4.549


<r2> (average value of r2) Å2
<r2> 105.890
(<r2>)1/2 10.290