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

using model chemistry: B3LYP/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/6-311G*
 hartrees
Energy at 0K-945.981993
Energy at 298.15K-945.982966
Nuclear repulsion energy111.026382
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 B3LYP/6-311G*
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 2699 2608 85.78      
2 A1 727 702 35.47      
3 A1 293 283 0.90      
4 B1 776 750 13.59      
5 B2 1094 1057 231.61      
6 B2 887 857 253.70      

Unscaled Zero Point Vibrational Energy (zpe) 3237.7 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 3128.6 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 B3LYP/6-311G*
ABC
1.56851 0.10415 0.09767

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.702
H2 0.000 0.000 1.885
Cl3 0.000 1.521 -0.159
Cl4 0.000 -1.521 -0.159

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18241.74811.7481
H21.18242.54762.5476
Cl31.74812.54763.0426
Cl41.74812.54763.0426

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 119.512 H2 B1 Cl4 119.512
Cl3 B1 Cl4 120.976
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.032     0.368
2 H 0.160     -0.079
3 Cl -0.096     -0.144
4 Cl -0.096     -0.144


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 0.648 0.648
CHELPG        
AIM        
ESP 0.000 0.000 0.741 0.741


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.163 0.000 0.000
y 0.000 -33.393 0.000
z 0.000 0.000 -31.759
Traceless
 xyz
x 1.413 0.000 0.000
y 0.000 -1.932 0.000
z 0.000 0.000 0.519
Polar
3z2-r21.039
x2-y22.230
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.944 0.000 0.000
y 0.000 7.469 0.000
z 0.000 0.000 4.437


<r2> (average value of r2) Å2
<r2> 105.614
(<r2>)1/2 10.277