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: wB97X-D/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 wB97X-D/3-21G*
 hartrees
Energy at 0K-1881.918854
Energy at 298.15K-1881.918312
HF Energy-1881.918854
Nuclear repulsion energy422.865887
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/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 1154 1094 0.00      
2 A1 409 387 0.00      
3 A1 177 168 0.00      
4 B1 10 10 0.00      
5 B2 736 698 152.43      
6 B2 299 283 4.33      
7 E 930 881 287.67      
7 E 930 881 287.67      
8 E 497 471 7.20      
8 E 497 471 7.20      
9 E 98 93 1.52      
9 E 98 93 1.52      

Unscaled Zero Point Vibrational Energy (zpe) 2916.4 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 2764.2 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/3-21G*
ABC
0.05220 0.02866 0.02866

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.773
B2 0.000 0.000 -0.773
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
B11.54701.73001.73002.84222.8422
B21.54702.84222.84221.73001.7300
Cl31.73002.84222.99033.90873.9087
Cl41.73002.84222.99033.90873.9087
Cl52.84221.73003.90873.90872.9903
Cl62.84221.73003.90873.90872.9903

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 120.200 B1 B2 Cl6 120.200
B2 B1 Cl3 120.200 B2 B1 Cl4 120.200
Cl3 B1 Cl4 119.599 Cl5 B2 Cl6 119.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.276      
2 B 0.276      
3 Cl -0.138      
4 Cl -0.138      
5 Cl -0.138      
6 Cl -0.138      


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 -62.009 0.000 0.000
y 0.000 -62.009 0.000
z 0.000 0.000 -64.732
Traceless
 xyz
x 1.361 0.000 0.000
y 0.000 1.361 0.000
z 0.000 0.000 -2.722
Polar
3z2-r2-5.444
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 8.805 0.000 0.000
y 0.000 8.805 0.000
z 0.000 0.000 8.938


<r2> (average value of r2) Å2
<r2> 403.224
(<r2>)1/2 20.080

Conformer 2 (C1)

Jump to S1C1
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-1881.916812
Energy at 298.15K 
HF Energy-1881.916812
Nuclear repulsion energy425.997294
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/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 1113 1055 0.00      
2 Ag 406 385 0.00      
3 Ag 194 184 0.00      
4 Au 20i 19i 0.00      
5 B1u 739 700 152.34      
6 B1u 306 290 3.52      
7 B2g 553 524 0.00      
8 B2u 956 906 546.14      
9 B2u 116 110 0.61      
10 B3g 961 911 0.00      
11 B3g 265 251 0.00      
12 B3u 264 250 7.32      

Unscaled Zero Point Vibrational Energy (zpe) 2925.4 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 2772.7 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/3-21G*
ABC
0.05276 0.03842 0.02223

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.848
B2 0.000 0.000 -0.848
Cl3 0.000 1.499 1.750
Cl4 0.000 -1.499 1.750
Cl5 0.000 1.499 -1.750
Cl6 0.000 -1.499 -1.750

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.69591.74911.74912.99902.9990
B21.69592.99902.99901.74911.7491
Cl31.74912.99902.99733.49954.6077
Cl41.74912.99902.99734.60773.4995
Cl52.99901.74913.49954.60772.9973
Cl62.99901.74914.60773.49952.9973

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 121.038 B1 B2 Cl6 121.038
B2 B1 Cl3 121.038 B2 B1 Cl4 121.038
Cl3 B1 Cl4 117.925 Cl5 B2 Cl6 117.925
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.279      
2 B 0.279      
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 -60.180 0.000 0.000
y 0.000 -63.549 0.000
z 0.000 0.000 -64.960
Traceless
 xyz
x 4.075 0.000 0.000
y 0.000 -0.979 0.000
z 0.000 0.000 -3.096
Polar
3z2-r2-6.192
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 4.369 0.000 0.000
y 0.000 12.966 0.000
z 0.000 0.000 8.965


<r2> (average value of r2) Å2
<r2> 407.437
(<r2>)1/2 20.185