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

using model chemistry: LSDA/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/3-21G
 hartrees
Energy at 0K-938.887629
Energy at 298.15K-938.888578
Nuclear repulsion energy110.287597
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 LSDA/3-21G
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 2723 2678 46.85      
2 A1 691 680 32.13      
3 A1 294 289 1.53      
4 B1 759 747 6.98      
5 B2 1061 1044 130.72      
6 B2 883 868 196.39      

Unscaled Zero Point Vibrational Energy (zpe) 3205.6 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 3153.0 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 LSDA/3-21G
ABC
1.57313 0.10244 0.09618

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.699
H2 0.000 0.000 1.892
Cl3 0.000 1.534 -0.158
Cl4 0.000 -1.534 -0.158

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.19261.75731.7573
H21.19262.56052.5605
Cl31.75732.56053.0678
Cl41.75732.56053.0678

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 119.207 H2 B1 Cl4 119.207
Cl3 B1 Cl4 121.586
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.108      
2 H 0.144      
3 Cl -0.018      
4 Cl -0.018      


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 0.646 0.646
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.276 0.000 0.000
y 0.000 -33.949 0.000
z 0.000 0.000 -31.722
Traceless
 xyz
x 1.560 0.000 0.000
y 0.000 -2.450 0.000
z 0.000 0.000 0.890
Polar
3z2-r21.780
x2-y22.673
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.942 0.000 0.000
y 0.000 7.065 0.000
z 0.000 0.000 3.494


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