return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: M06-2X/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2 1A1
Energy calculated at M06-2X/6-31+G**
 hartrees
Energy at 0K-1890.500758
Energy at 298.15K-1890.500248
HF Energy-1890.500758
Nuclear repulsion energy422.966544
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 M06-2X/6-31+G**
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 1167 1112 0.00      
2 A1 413 393 0.00      
3 A1 174 165 0.00      
4 B1 24 22 0.00      
5 B2 753 717 169.71      
6 B2 294 280 4.26      
7 E 936 891 354.20      
7 E 936 891 354.20      
8 E 497 473 8.69      
8 E 497 473 8.69      
9 E 97 92 1.78      
9 E 97 92 1.78      

Unscaled Zero Point Vibrational Energy (zpe) 2941.5 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 2800.9 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 M06-2X/6-31+G**
ABC
0.05278 0.02848 0.02848

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.845
B2 0.000 0.000 -0.845
Cl3 0.000 1.511 1.725
Cl4 0.000 -1.511 1.725
Cl5 1.511 0.000 -1.725
Cl6 -1.511 0.000 -1.725

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.68981.74891.74892.98162.9816
B21.68982.98162.98161.74891.7489
Cl31.74892.98163.02214.05904.0590
Cl41.74892.98163.02214.05904.0590
Cl52.98161.74894.05904.05903.0221
Cl62.98161.74894.05904.05903.0221

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 120.230 B1 B2 Cl6 120.230
B2 B1 Cl3 120.230 B2 B1 Cl4 120.230
Cl3 B1 Cl4 119.539 Cl5 B2 Cl6 119.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.022      
2 B -0.022      
3 Cl 0.011      
4 Cl 0.011      
5 Cl 0.011      
6 Cl 0.011      


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 -61.702 0.000 0.000
y 0.000 -61.702 0.000
z 0.000 0.000 -64.542
Traceless
 xyz
x 1.420 0.000 0.000
y 0.000 1.420 0.000
z 0.000 0.000 -2.840
Polar
3z2-r2-5.679
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 10.346 0.000 0.000
y 0.000 10.346 0.000
z 0.000 0.000 10.895


<r2> (average value of r2) Å2
<r2> 403.980
(<r2>)1/2 20.099