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

using model chemistry: wB97X-D/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2 1A1
1 2 no C1 1A

Conformer 1 (D2)

Jump to S1C2
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-1890.567398
Energy at 298.15K-1890.566871
HF Energy-1890.567398
Nuclear repulsion energy421.828035
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 wB97X-D/6-31+G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 1149 1094 0.00      
2 A1 409 390 0.00      
3 A1 176 167 0.00      
4 B1 14 14 0.00      
5 B2 741 705 166.08      
6 B2 298 283 4.62      
7 E 938 893 332.75      
7 E 938 893 332.75      
8 E 493 470 8.71      
8 E 493 470 8.71      
9 E 99 95 1.35      
9 E 99 95 1.35      

Unscaled Zero Point Vibrational Energy (zpe) 2923.5 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 2784.1 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 wB97X-D/6-31+G**
ABC
0.05258 0.02830 0.02830

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.774
B2 0.000 0.000 -0.774
Cl3 0.000 1.495 1.644
Cl4 0.000 -1.495 1.644
Cl5 1.495 0.000 -1.644
Cl6 -1.495 0.000 -1.644

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.54721.72971.72972.84242.8424
B21.54722.84242.84241.72971.7297
Cl31.72972.84242.98923.90913.9091
Cl41.72972.84242.98923.90913.9091
Cl52.84241.72973.90913.90912.9892
Cl62.84241.72973.90913.90912.9892

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 120.220 B1 B2 Cl6 120.220
B2 B1 Cl3 120.220 B2 B1 Cl4 120.220
Cl3 B1 Cl4 119.559 Cl5 B2 Cl6 119.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.064      
2 B -0.064      
3 Cl 0.032      
4 Cl 0.032      
5 Cl 0.032      
6 Cl 0.032      


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 -61.359 0.000 0.000
y 0.000 -61.359 0.000
z 0.000 0.000 -64.213
Traceless
 xyz
x 1.427 0.000 0.000
y 0.000 1.427 0.000
z 0.000 0.000 -2.854
Polar
3z2-r2-5.709
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 10.271 0.000 0.000
y 0.000 10.271 0.000
z 0.000 0.000 10.785


<r2> (average value of r2) Å2
<r2> 405.943
(<r2>)1/2 20.148

Conformer 2 (C1)

Jump to S1C1
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-1890.563927
Energy at 298.15K 
HF Energy-1890.563927
Nuclear repulsion energy424.588341
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 wB97X-D/6-31+G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 Ag 1111 1058 0.00      
2 Ag 407 387 0.00      
3 Ag 193 184 0.00      
4 Au 33i 32i 0.00      
5 B1u 744 709 168.15      
6 B1u 303 289 3.92      
7 B2g 540 515 0.00      
8 B2u 952 906 635.25      
9 B2u 118 113 0.43      
10 B3g 976 930 0.00      
11 B3g 258 246 0.00      
12 B3u 254 242 8.64      

Unscaled Zero Point Vibrational Energy (zpe) 2912.3 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 2773.4 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 wB97X-D/6-31+G**
ABC
0.05319 0.03756 0.02201

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.849
B2 0.000 0.000 -0.849
Cl3 0.000 1.492 1.759
Cl4 0.000 -1.492 1.759
Cl5 0.000 1.492 -1.759
Cl6 0.000 -1.492 -1.759

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.69861.74751.74753.00473.0047
B21.69863.00473.00471.74751.7475
Cl31.74753.00472.98453.51734.6129
Cl41.74753.00472.98454.61293.5173
Cl53.00471.74753.51734.61292.9845
Cl63.00471.74754.61293.51732.9845

picture of Diboron tetrachloride state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 B2 Cl5 121.357 B1 B2 Cl6 121.357
B2 B1 Cl3 121.357 B2 B1 Cl4 121.357
Cl3 B1 Cl4 117.287 Cl5 B2 Cl6 117.287
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.040      
2 B -0.040      
3 Cl 0.020      
4 Cl 0.020      
5 Cl 0.020      
6 Cl 0.020      


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 -59.478 0.000 0.000
y 0.000 -62.909 0.000
z 0.000 0.000 -64.603
Traceless
 xyz
x 4.279 0.000 0.000
y 0.000 -0.869 0.000
z 0.000 0.000 -3.410
Polar
3z2-r2-6.820
x2-y23.432
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.393 0.000 0.000
y 0.000 13.915 0.000
z 0.000 0.000 10.713


<r2> (average value of r2) Å2
<r2> 410.685
(<r2>)1/2 20.265