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

using model chemistry: HF/TZVP

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/TZVP
 hartrees
Energy at 0K-944.363932
Energy at 298.15K-944.364980
HF Energy-944.363932
Nuclear repulsion energy110.982084
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/TZVP
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 2822 2564 97.08      
2 A1 757 687 50.11      
3 A1 306 278 1.74      
4 B1 843 766 30.69      
5 B2 1178 1070 249.90      
6 B2 926 841 281.29      

Unscaled Zero Point Vibrational Energy (zpe) 3415.7 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 3103.5 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 HF/TZVP
ABC
1.56210 0.10412 0.09762

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.706
H2 0.000 0.000 1.881
Cl3 0.000 1.521 -0.159
Cl4 0.000 -1.521 -0.159

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.17581.75001.7500
H21.17582.54532.5453
Cl31.75002.54533.0430
Cl41.75002.54533.0430

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 119.609 H2 B1 Cl4 119.609
Cl3 B1 Cl4 120.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.276      
2 H -0.001      
3 Cl -0.138      
4 Cl -0.138      


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 0.918 0.918
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.802 0.000 0.000
y 0.000 -33.741 0.000
z 0.000 0.000 -31.332
Traceless
 xyz
x 1.735 0.000 0.000
y 0.000 -2.674 0.000
z 0.000 0.000 0.939
Polar
3z2-r21.878
x2-y22.939
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.090 0.000 0.000
y 0.000 6.320 0.000
z 0.000 0.000 4.231


<r2> (average value of r2) Å2
<r2> 105.557
(<r2>)1/2 10.274