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

using model chemistry: M06-2X/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/3-21G*
 hartrees
Energy at 0K-941.523668
Energy at 298.15K-941.524657
HF Energy-941.523668
Nuclear repulsion energy111.215361
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 M06-2X/3-21G*
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 2799 2651 56.82      
2 A1 744 705 38.93      
3 A1 292 276 1.51      
4 B1 783 742 18.37      
5 B2 1115 1056 187.84      
6 B2 917 868 237.25      

Unscaled Zero Point Vibrational Energy (zpe) 3324.6 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 3149.0 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 M06-2X/3-21G*
ABC
1.57102 0.10454 0.09802

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.702
H2 0.000 0.000 1.882
Cl3 0.000 1.518 -0.159
Cl4 0.000 -1.518 -0.159

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18021.74541.7454
H21.18022.54382.5438
Cl31.74542.54383.0368
Cl41.74542.54383.0368

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 119.546 H2 B1 Cl4 119.546
Cl3 B1 Cl4 120.909
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.236      
2 H 0.087      
3 Cl -0.161      
4 Cl -0.161      


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 0.715 0.715
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.015 0.000 0.000
y 0.000 -33.368 0.000
z 0.000 0.000 -31.468
Traceless
 xyz
x 1.403 0.000 0.000
y 0.000 -2.127 0.000
z 0.000 0.000 0.723
Polar
3z2-r21.447
x2-y22.353
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.398 0.000 0.000
y 0.000 6.781 0.000
z 0.000 0.000 3.822


<r2> (average value of r2) Å2
<r2> 105.209
(<r2>)1/2 10.257