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

using model chemistry: B1B95/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-941.659780
Energy at 298.15K-941.660774
Nuclear repulsion energy111.343030
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 B1B95/3-21G*
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 2752 2628 70.68      
2 A1 730 697 34.19      
3 A1 299 285 1.30      
4 B1 788 752 13.78      
5 B2 1119 1068 180.04      
6 B2 920 879 223.03      

Unscaled Zero Point Vibrational Energy (zpe) 3303.5 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 3154.5 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 B1B95/3-21G*
ABC
1.59490 0.10453 0.09810

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.694
H2 0.000 0.000 1.879
Cl3 0.000 1.519 -0.157
Cl4 0.000 -1.519 -0.157

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18451.74101.7410
H21.18452.54012.5401
Cl31.74102.54013.0371
Cl41.74102.54013.0371

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 119.285 H2 B1 Cl4 119.285
Cl3 B1 Cl4 121.430
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.194      
2 H 0.088      
3 Cl -0.141      
4 Cl -0.141      


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 0.555 0.555
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.843 0.000 0.000
y 0.000 -32.777 0.000
z 0.000 0.000 -31.420
Traceless
 xyz
x 1.255 0.000 0.000
y 0.000 -1.645 0.000
z 0.000 0.000 0.390
Polar
3z2-r20.780
x2-y21.934
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.407 0.000 0.000
y 0.000 6.942 0.000
z 0.000 0.000 3.874


<r2> (average value of r2) Å2
<r2> 104.970
(<r2>)1/2 10.245