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

using model chemistry: B1B95/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 B1B95/CEP-31G*
 hartrees
Energy at 0K-33.231750
Energy at 298.15K-33.232707
Nuclear repulsion energy25.309425
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 B1B95/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 2651 2537 132.31      
2 A1 727 696 42.63      
3 A1 285 273 0.86      
4 B1 769 736 8.36      
5 B2 1092 1045 291.33      
6 B2 909 870 215.80      

Unscaled Zero Point Vibrational Energy (zpe) 3216.3 cm-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 3078.7 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 B1B95/CEP-31G*
ABC
1.54363 0.10280 0.09638

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-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 1.902
Cl3 0.000 1.531 -0.160
Cl4 0.000 -1.531 -0.160

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.19441.75991.7599
H21.19442.56832.5683
Cl31.75992.56833.0624
Cl41.75992.56833.0624

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 119.535 H2 B1 Cl4 119.535
Cl3 B1 Cl4 120.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.114      
2 H 0.176      
3 Cl -0.031      
4 Cl -0.031      


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 0.607 0.607
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.261 0.000 0.000
y 0.000 -30.909 0.000
z 0.000 0.000 -29.460
Traceless
 xyz
x 0.924 0.000 0.000
y 0.000 -1.548 0.000
z 0.000 0.000 0.625
Polar
3z2-r21.249
x2-y21.648
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.954 0.000 0.000
y 0.000 6.806 0.000
z 0.000 0.000 3.974


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