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

using model chemistry: HF/CEP-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 HF/CEP-31G*
 hartrees
Energy at 0K-32.723322
Energy at 298.15K-32.724357
Nuclear repulsion energy25.350048
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 HF/CEP-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 2853 2562 134.16      
2 A1 762 684 59.32      
3 A1 304 273 2.24      
4 B1 842 756 26.91      
5 B2 1173 1053 312.91      
6 B2 940 845 288.63      

Unscaled Zero Point Vibrational Energy (zpe) 3436.6 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 3086.0 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 HF/CEP-31G*
ABC
1.54335 0.10310 0.09664

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.611
H2 0.000 0.000 1.793
Cl3 0.000 1.529 -0.259
Cl4 0.000 -1.529 -0.259

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18251.75921.7592
H21.18252.55942.5594
Cl31.75922.55943.0581
Cl41.75922.55943.0581

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 119.638 H2 B1 Cl4 119.638
Cl3 B1 Cl4 120.724
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.092      
2 H 0.129      
3 Cl -0.110      
4 Cl -0.110      


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 1.069 1.069
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.377 0.000 0.000
y 0.000 -32.587 0.000
z 0.000 0.000 -29.751
Traceless
 xyz
x 1.792 0.000 0.000
y 0.000 -3.023 0.000
z 0.000 0.000 1.231
Polar
3z2-r22.462
x2-y23.210
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.752 0.000 0.000
y 0.000 5.764 0.000
z 0.000 0.000 3.623


<r2> (average value of r2) Å2
<r2> 57.101
(<r2>)1/2 7.557