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All results from a given calculation for B2Cl4 (Diboron tetrachloride)

using model chemistry: LSDA/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2 1A1
Energy calculated at LSDA/6-311G**
 hartrees
Energy at 0K-1885.834079
Energy at 298.15K-1885.833489
HF Energy-1885.834079
Nuclear repulsion energy426.887145
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 LSDA/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 1148 1134 0.00      
2 A1 409 404 0.00      
3 A1 170 168 0.00      
4 B1 22 21 0.00      
5 B2 738 729 145.36      
6 B2 290 286 3.99      
7 E 931 920 304.95      
7 E 931 920 304.95      
8 E 476 470 4.38      
8 E 476 470 4.38      
9 E 88 87 0.64      
9 E 88 87 0.64      

Unscaled Zero Point Vibrational Energy (zpe) 2883.3 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 2847.8 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 LSDA/6-311G**
ABC
0.05357 0.02909 0.02909

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.832
B2 0.000 0.000 -0.832
Cl3 0.000 1.500 1.706
Cl4 0.000 -1.500 1.706
Cl5 1.500 0.000 -1.706
Cl6 -1.500 0.000 -1.706

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.66461.73571.73572.94802.9480
B21.66462.94802.94801.73571.7357
Cl31.73572.94802.99994.01694.0169
Cl41.73572.94802.99994.01694.0169
Cl52.94801.73574.01694.01692.9999
Cl62.94801.73574.01694.01692.9999

picture of Diboron tetrachloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 B2 Cl5 120.209 B1 B2 Cl6 120.209
B2 B1 Cl3 120.209 B2 B1 Cl4 120.209
Cl3 B1 Cl4 119.582 Cl5 B2 Cl6 119.582
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.055      
2 B 0.055      
3 Cl -0.027      
4 Cl -0.027      
5 Cl -0.027      
6 Cl -0.027      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -61.724 0.000 0.000
y 0.000 -61.724 0.000
z 0.000 0.000 -64.078
Traceless
 xyz
x 1.177 0.000 0.000
y 0.000 1.177 0.000
z 0.000 0.000 -2.354
Polar
3z2-r2-4.708
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.382 0.000 0.000
y 0.000 10.382 0.000
z 0.000 0.000 11.186


<r2> (average value of r2) Å2
<r2> 396.770
(<r2>)1/2 19.919