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

using model chemistry: B3LYP/TZVP

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 B3LYP/TZVP
 hartrees
Energy at 0K-1890.764917
Energy at 298.15K-1890.764378
HF Energy-1890.764917
Nuclear repulsion energy421.345894
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/TZVP
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 1128 1089 0.00      
2 A1 400 386 0.00      
3 A1 173 167 0.00      
4 B1 27 26 0.00      
5 B2 720 695 156.76      
6 B2 291 281 4.14      
7 E 892 861 307.08      
7 E 892 861 307.08      
8 E 492 475 8.95      
8 E 492 475 8.95      
9 E 101 97 1.05      
9 E 101 97 1.05      

Unscaled Zero Point Vibrational Energy (zpe) 2853.7 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 2755.0 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/TZVP
ABC
0.05225 0.02832 0.02832

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.842
B2 0.000 0.000 -0.842
Cl3 0.000 1.519 1.729
Cl4 0.000 -1.519 1.729
Cl5 1.519 0.000 -1.729
Cl6 -1.519 0.000 -1.729

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.68491.75871.75872.98682.9868
B21.68492.98682.98681.75871.7587
Cl31.75872.98683.03744.07134.0713
Cl41.75872.98683.03744.07134.0713
Cl52.98681.75874.07134.07133.0374
Cl62.98681.75874.07134.07133.0374

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 120.284 B1 B2 Cl6 120.284
B2 B1 Cl3 120.284 B2 B1 Cl4 120.284
Cl3 B1 Cl4 119.433 Cl5 B2 Cl6 119.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.108      
2 B 0.108      
3 Cl -0.054      
4 Cl -0.054      
5 Cl -0.054      
6 Cl -0.054      


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 -61.343 0.000 0.000
y 0.000 -61.343 0.000
z 0.000 0.000 -63.939
Traceless
 xyz
x 1.298 0.000 0.000
y 0.000 1.298 0.000
z 0.000 0.000 -2.596
Polar
3z2-r2-5.192
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 10.074 0.000 0.000
y 0.000 10.074 0.000
z 0.000 0.000 10.803


<r2> (average value of r2) Å2
<r2> 406.157
(<r2>)1/2 20.153

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/TZVP
 hartrees
Energy at 0K-1890.764900
Energy at 298.15K-1890.764357
HF Energy-1890.764900
Nuclear repulsion energy421.395876
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/TZVP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 1129 1089 0.00      
2 A 892 862 307.28      
3 A 892 862 307.14      
4 A 720 695 156.36      
5 A 492 475 8.91      
6 A 492 475 8.92      
7 A 400 386 0.00      
8 A 291 281 4.14      
9 A 173 167 0.00      
10 A 100 96 1.06      
11 A 100 96 1.06      
12 A 26 25 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2853.0 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 2754.3 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/TZVP
ABC
0.05223 0.02835 0.02833

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.842 -0.000 -0.001
B2 0.842 0.002 -0.003
Cl3 -1.736 1.011 -1.129
Cl4 -1.721 -1.016 1.133
Cl5 1.727 1.135 1.011
Cl6 1.730 -1.130 -1.014

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.68431.75871.75872.98542.9860
B21.68432.98852.98331.75871.7588
Cl31.75872.98853.03804.07224.0753
Cl41.75872.98333.03804.06614.0660
Cl52.98541.75874.07224.06613.0384
Cl62.98601.75884.07534.06603.0384

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 120.231 B1 B2 Cl6 120.272
B2 B1 Cl3 120.437 B2 B1 Cl4 120.093
Cl3 B1 Cl4 119.470 Cl5 B2 Cl6 119.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.107      
2 B 0.108      
3 Cl -0.054      
4 Cl -0.054      
5 Cl -0.054      
6 Cl -0.054      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.001 0.003 -0.004 0.005
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -63.938 -0.002 0.003
y -0.002 -61.343 0.001
z 0.003 0.001 -61.339
Traceless
 xyz
x -2.598 -0.002 0.003
y -0.002 1.296 0.001
z 0.003 0.001 1.302
Polar
3z2-r22.603
x2-y2-2.596
xy-0.002
xz0.003
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.798 -0.006 0.004
y -0.006 10.082 0.000
z 0.004 0.000 10.072


<r2> (average value of r2) Å2
<r2> 405.992
(<r2>)1/2 20.149