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

using model chemistry: M06-2X/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 M06-2X/6-31G*
 hartrees
Energy at 0K-945.838580
Energy at 298.15K-945.839572
HF Energy-945.838580
Nuclear repulsion energy111.430957
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/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 2805 2657 79.06      
2 A1 754 714 40.50      
3 A1 292 277 1.36      
4 B1 796 753 19.35      
5 B2 1120 1061 243.90      
6 B2 913 865 236.32      

Unscaled Zero Point Vibrational Energy (zpe) 3340.1 cm-1
Scaled (by 0.947) 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 M06-2X/6-31G*
ABC
1.55811 0.10521 0.09856

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.705
H2 0.000 0.000 1.888
Cl3 0.000 1.514 -0.159
Cl4 0.000 -1.514 -0.159

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18251.74321.7432
H21.18252.54602.5460
Cl31.74322.54603.0272
Cl41.74322.54603.0272

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 119.740 H2 B1 Cl4 119.740
Cl3 B1 Cl4 120.520
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.103      
2 H 0.062      
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 0.694 0.694
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.489 0.000 0.000
y 0.000 -32.727 0.000
z 0.000 0.000 -30.995
Traceless
 xyz
x 1.372 0.000 0.000
y 0.000 -1.985 0.000
z 0.000 0.000 0.613
Polar
3z2-r21.225
x2-y22.238
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.538 0.000 0.000
y 0.000 6.887 0.000
z 0.000 0.000 4.140


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000