return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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-32.665895
Energy at 298.15K-32.666884
Nuclear repulsion energy24.868721
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 2858 2576 112.81      
2 A1 712 642 67.05      
3 A1 294 265 4.97      
4 B1 815 735 33.82      
5 B2 1147 1034 244.95      
6 B2 906 816 272.05      

Unscaled Zero Point Vibrational Energy (zpe) 3366.1 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 3034.2 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 HF/CEP-31G
ABC
1.49363 0.09875 0.09263

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 0.626
H2 0.000 0.000 1.805
Cl3 0.000 1.562 -0.263
Cl4 0.000 -1.562 -0.263

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.17911.79741.7974
H21.17912.59162.5916
Cl31.79742.59163.1246
Cl41.79742.59163.1246

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 119.634 H2 B1 Cl4 119.634
Cl3 B1 Cl4 120.732
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 0.058      
2 H 0.131      
3 Cl -0.094      
4 Cl -0.094      


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 1.735 1.735
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.697 0.000 0.000
y 0.000 -36.042 0.000
z 0.000 0.000 -30.029
Traceless
 xyz
x 3.339 0.000 0.000
y 0.000 -6.179 0.000
z 0.000 0.000 2.840
Polar
3z2-r25.681
x2-y26.345
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.848 0.000 0.000
y 0.000 5.580 0.000
z 0.000 0.000 2.844


<r2> (average value of r2) Å2
<r2> 59.510
(<r2>)1/2 7.714