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

using model chemistry: B3PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31G
 hartrees
Energy at 0K-945.752322
Energy at 298.15K-945.753280
Nuclear repulsion energy109.122393
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 B3PW91/6-31G
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 2780 2662 73.83      
2 A1 699 669 40.08      
3 A1 292 280 1.89      
4 B1 778 745 14.02      
5 B2 1109 1062 157.10      
6 B2 877 840 227.70      

Unscaled Zero Point Vibrational Energy (zpe) 3267.2 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 3129.0 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 B3PW91/6-31G
ABC
1.52640 0.10042 0.09422

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.716
H2 0.000 0.000 1.896
Cl3 0.000 1.549 -0.161
Cl4 0.000 -1.549 -0.161

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18021.78001.7800
H21.18022.57502.5750
Cl31.78002.57503.0986
Cl41.78002.57503.0986

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 119.498 H2 B1 Cl4 119.498
Cl3 B1 Cl4 121.004
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.004      
2 H 0.068      
3 Cl -0.036      
4 Cl -0.036      


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 0.928 0.928
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.700 0.000 0.000
y 0.000 -34.332 0.000
z 0.000 0.000 -31.143
Traceless
 xyz
x 2.037 0.000 0.000
y 0.000 -3.410 0.000
z 0.000 0.000 1.373
Polar
3z2-r22.745
x2-y23.631
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 108.669
(<r2>)1/2 10.424