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

using model chemistry: M06-2X/3-21G*

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 M06-2X/3-21G*
 hartrees
Energy at 0K-1881.876378
Energy at 298.15K-1881.875887
HF Energy-1881.876378
Nuclear repulsion energy423.884089
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/3-21G*
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 1162 1101 0.00      
2 A1 412 390 0.00      
3 A1 175 166 0.00      
4 B1 35 33 0.00      
5 B2 754 714 158.94      
6 B2 295 279 4.16      
7 E 935 885 306.87      
7 E 935 885 306.87      
8 E 505 478 6.62      
8 E 505 478 6.62      
9 E 94 89 1.91      
9 E 94 89 1.91      

Unscaled Zero Point Vibrational Energy (zpe) 2949.0 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 2793.3 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 M06-2X/3-21G*
ABC
0.05236 0.02883 0.02883

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.837
B2 0.000 0.000 -0.837
Cl3 0.000 1.517 1.708
Cl4 0.000 -1.517 1.708
Cl5 1.517 0.000 -1.708
Cl6 -1.517 0.000 -1.708

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.67391.74961.74962.96322.9632
B21.67392.96322.96321.74961.7496
Cl31.74962.96323.03424.03464.0346
Cl41.74962.96323.03424.03464.0346
Cl52.96321.74964.03464.03463.0342
Cl62.96321.74964.03464.03463.0342

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 119.874 B1 B2 Cl6 119.874
B2 B1 Cl3 119.874 B2 B1 Cl4 119.874
Cl3 B1 Cl4 120.251 Cl5 B2 Cl6 120.251
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.278      
2 B 0.278      
3 Cl -0.139      
4 Cl -0.139      
5 Cl -0.139      
6 Cl -0.139      


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 -62.106 0.000 0.000
y 0.000 -62.106 0.000
z 0.000 0.000 -64.857
Traceless
 xyz
x 1.375 0.000 0.000
y 0.000 1.375 0.000
z 0.000 0.000 -2.751
Polar
3z2-r2-5.502
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 8.840 0.000 0.000
y 0.000 8.840 0.000
z 0.000 0.000 8.977


<r2> (average value of r2) Å2
<r2> 401.346
(<r2>)1/2 20.034

Conformer 2 (C1)

Jump to S1C1
Energy calculated at M06-2X/3-21G*
 hartrees
Energy at 0K-1881.875812
Energy at 298.15K-1881.875488
HF Energy-1881.875812
Nuclear repulsion energy427.313957
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/3-21G*
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 1146 1085 0.00      
2 Ag 412 391 0.00      
3 Ag 194 184 0.00      
4 Au 32 30 0.00      
5 B1u 758 718 159.92      
6 B1u 304 288 3.14      
7 B2g 558 528 0.00      
8 B2u 964 913 583.86      
9 B2u 119 113 0.98      
10 B3g 966 915 0.00      
11 B3g 269 255 0.00      
12 B3u 273 259 7.31      

Unscaled Zero Point Vibrational Energy (zpe) 2997.6 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 2839.4 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 M06-2X/3-21G*
ABC
0.05283 0.03885 0.02239

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.851
B2 0.000 0.000 -0.851
Cl3 0.000 1.510 1.729
Cl4 0.000 -1.510 1.729
Cl5 0.000 1.510 -1.729
Cl6 0.000 -1.510 -1.729

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.70171.74691.74692.98912.9891
B21.70172.98912.98911.74691.7469
Cl31.74692.98913.02063.45734.5910
Cl41.74692.98913.02064.59103.4573
Cl52.98911.74693.45734.59103.0206
Cl62.98911.74694.59103.45733.0206

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 120.165 B1 B2 Cl6 120.165
B2 B1 Cl3 120.165 B2 B1 Cl4 120.165
Cl3 B1 Cl4 119.671 Cl5 B2 Cl6 119.671
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.281      
2 B 0.281      
3 Cl -0.140      
4 Cl -0.140      
5 Cl -0.140      
6 Cl -0.140      


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 -60.278 0.000 0.000
y 0.000 -63.647 0.000
z 0.000 0.000 -65.094
Traceless
 xyz
x 4.093 0.000 0.000
y 0.000 -0.961 0.000
z 0.000 0.000 -3.131
Polar
3z2-r2-6.262
x2-y23.369
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.400 0.000 0.000
y 0.000 12.979 0.000
z 0.000 0.000 8.976


<r2> (average value of r2) Å2
<r2> 404.899
(<r2>)1/2 20.122