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

using model chemistry: BLYP/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 BLYP/6-31G**
 hartrees
Energy at 0K-945.863484
Energy at 298.15K-945.864426
Nuclear repulsion energy110.054567
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/6-31G**
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 2676 2655 77.93      
2 A1 707 702 30.35      
3 A1 287 284 0.88      
4 B1 763 757 12.61      
5 B2 1078 1070 183.94      
6 B2 865 858 225.63      

Unscaled Zero Point Vibrational Energy (zpe) 3187.6 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 3163.0 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/6-31G**
ABC
1.54601 0.10227 0.09592

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

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 1.897
Cl3 0.000 1.535 -0.160
Cl4 0.000 -1.535 -0.160

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18931.76351.7635
H21.18932.56672.5667
Cl31.76352.56673.0705
Cl41.76352.56673.0705

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 119.475 H2 B1 Cl4 119.475
Cl3 B1 Cl4 121.051
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.095      
2 H 0.014      
3 Cl -0.055      
4 Cl -0.055      


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 0.515 0.515
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.424 0.000 0.000
y 0.000 -32.181 0.000
z 0.000 0.000 -31.040
Traceless
 xyz
x 1.186 0.000 0.000
y 0.000 -1.449 0.000
z 0.000 0.000 0.263
Polar
3z2-r20.525
x2-y21.757
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 106.606
(<r2>)1/2 10.325