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

using model chemistry: B3LYP/STO-3G

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/STO-3G
 hartrees
Energy at 0K-935.578973
Energy at 298.15K-935.579896
Nuclear repulsion energy109.591362
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/STO-3G
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 3072 2742 2.07      
2 A1 779 695 42.34      
3 A1 302 269 4.58      
4 B1 803 716 46.10      
5 B2 1220 1089 218.03      
6 B2 1000 893 98.77      

Unscaled Zero Point Vibrational Energy (zpe) 3588.1 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 3202.1 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/STO-3G
ABC
1.54288 0.10124 0.09500

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.712
H2 0.000 0.000 1.885
Cl3 0.000 1.543 -0.160
Cl4 0.000 -1.543 -0.160

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.17361.77231.7723
H21.17362.56222.5622
Cl31.77232.56223.0861
Cl41.77232.56223.0861

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 119.467 H2 B1 Cl4 119.467
Cl3 B1 Cl4 121.065
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.268      
2 H 0.003      
3 Cl -0.136      
4 Cl -0.136      


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 0.901 0.901
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.015 0.000 0.000
y 0.000 -32.785 0.000
z 0.000 0.000 -29.179
Traceless
 xyz
x 2.967 0.000 0.000
y 0.000 -4.187 0.000
z 0.000 0.000 1.221
Polar
3z2-r22.442
x2-y24.769
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.687 0.000 0.000
y 0.000 4.008 0.000
z 0.000 0.000 1.550


<r2> (average value of r2) Å2
<r2> 106.644
(<r2>)1/2 10.327