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

using model chemistry: BLYP/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 BLYP/6-311G**
 hartrees
Energy at 0K-945.930819
Energy at 298.15K-945.931757
Nuclear repulsion energy110.279162
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 BLYP/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 2653 2642 79.36      
2 A1 703 700 31.22      
3 A1 285 284 0.73      
4 B1 760 757 9.59      
5 B2 1060 1055 198.32      
6 B2 854 851 258.78      

Unscaled Zero Point Vibrational Energy (zpe) 3156.5 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 3144.2 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 BLYP/6-311G**
ABC
1.54544 0.10277 0.09636

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.709
H2 0.000 0.000 1.894
Cl3 0.000 1.531 -0.160
Cl4 0.000 -1.531 -0.160

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18561.76061.7606
H21.18562.56232.5623
Cl31.76062.56233.0629
Cl41.76062.56233.0629

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 119.561 H2 B1 Cl4 119.561
Cl3 B1 Cl4 120.878
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.091      
2 H 0.073      
3 Cl -0.082      
4 Cl -0.082      


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 0.588 0.588
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.291 0.000 0.000
y 0.000 -33.310 0.000
z 0.000 0.000 -31.910
Traceless
 xyz
x 1.319 0.000 0.000
y 0.000 -1.709 0.000
z 0.000 0.000 0.390
Polar
3z2-r20.780
x2-y22.019
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.029 0.000 0.000
y 0.000 7.905 0.000
z 0.000 0.000 4.604


<r2> (average value of r2) Å2
<r2> 106.804
(<r2>)1/2 10.335