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

using model chemistry: LSDA/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 LSDA/6-31G*
 hartrees
Energy at 0K-943.437466
Energy at 298.15K-943.438433
Nuclear repulsion energy111.985251
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/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 2669 2620 63.27      
2 A1 746 732 27.85      
3 A1 293 287 0.84      
4 B1 751 737 8.05      
5 B2 1080 1060 239.12      
6 B2 913 896 144.93      

Unscaled Zero Point Vibrational Energy (zpe) 3226.2 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 3165.9 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/6-31G*
ABC
1.57591 0.10627 0.09956

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.697
H2 0.000 0.000 1.895
Cl3 0.000 1.506 -0.158
Cl4 0.000 -1.506 -0.158

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.19761.73211.7321
H21.19762.54632.5463
Cl31.73212.54633.0121
Cl41.73212.54633.0121

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 119.601 H2 B1 Cl4 119.601
Cl3 B1 Cl4 120.798
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.048      
2 H 0.089      
3 Cl -0.020      
4 Cl -0.020      


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 0.402 0.402
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.433 0.000 0.000
y 0.000 -31.689 0.000
z 0.000 0.000 -30.938
Traceless
 xyz
x 0.880 0.000 0.000
y 0.000 -1.003 0.000
z 0.000 0.000 0.123
Polar
3z2-r20.247
x2-y21.255
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.575 0.000 0.000
y 0.000 7.255 0.000
z 0.000 0.000 4.230


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