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

using model chemistry: HF/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 HF/6-31G*
 hartrees
Energy at 0K-944.306709
Energy at 298.15K-944.307761
HF Energy-944.306709
Nuclear repulsion energy111.168195
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/6-31G*
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 2873 2581 104.92      
2 A1 769 691 53.11      
3 A1 311 279 2.18      
4 B1 847 761 37.42      
5 B2 1200 1078 266.07      
6 B2 945 849 262.05      

Unscaled Zero Point Vibrational Energy (zpe) 3472.3 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 3119.8 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/6-31G*
ABC
1.57288 0.10440 0.09791

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

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 1.878
Cl3 0.000 1.519 -0.159
Cl4 0.000 -1.519 -0.159

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.17591.74641.7464
H21.17592.54112.5411
Cl31.74642.54113.0389
Cl41.74642.54113.0389

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 119.535 H2 B1 Cl4 119.535
Cl3 B1 Cl4 120.931
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.256      
2 H 0.033      
3 Cl -0.145      
4 Cl -0.145      


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 0.939 0.939
CHELPG 0.000 0.000 1.052 1.052
AIM 0.000 0.000 -0.606 0.606
ESP 0.000 0.000 1.034 1.034


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.738 0.000 0.000
y 0.000 -33.997 0.001
z 0.000 0.001 -31.380
Traceless
 xyz
x 1.950 0.000 0.000
y 0.000 -2.938 0.001
z 0.000 0.001 0.988
Polar
3z2-r21.976
x2-y23.259
xy0.000
xz0.000
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.412 0.000 0.000
y 0.000 6.228 -0.003
z 0.000 -0.003 3.914


<r2> (average value of r2) Å2
<r2> 105.355
(<r2>)1/2 10.264