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

using model chemistry: HF/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 HF/6-311G*
 hartrees
Energy at 0K-944.360918
Energy at 298.15K-944.361964
Nuclear repulsion energy111.076089
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 HF/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 2814 2545 108.50      
2 A1 761 688 53.68      
3 A1 308 278 1.79      
4 B1 838 758 30.34      
5 B2 1176 1064 274.74      
6 B2 932 843 292.47      

Unscaled Zero Point Vibrational Energy (zpe) 3414.1 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 3087.8 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 HF/6-311G*
ABC
1.56379 0.10432 0.09779

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.705
H2 0.000 0.000 1.882
Cl3 0.000 1.520 -0.159
Cl4 0.000 -1.520 -0.159

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.17751.74831.7483
H21.17752.54512.5451
Cl31.74832.54513.0401
Cl41.74832.54513.0401

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 119.606 H2 B1 Cl4 119.606
Cl3 B1 Cl4 120.789
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.153 0.589   0.499
2 H 0.159 -0.138   -0.100
3 Cl -0.156 -0.225   -0.199
4 Cl -0.156 -0.225   -0.199


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 0.990 0.990
CHELPG        
AIM        
ESP 0.000 0.000 1.090 1.090


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.202 0.000 0.000
y 0.000 -34.528 0.000
z 0.000 0.000 -31.722
Traceless
 xyz
x 1.922 0.000 0.000
y 0.000 -3.065 0.000
z 0.000 0.000 1.143
Polar
3z2-r22.286
x2-y23.325
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.745 0.000 0.000
y 0.000 6.500 0.000
z 0.000 0.000 4.106


<r2> (average value of r2) Å2
<r2> 105.735
(<r2>)1/2 10.283