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: HF/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 HF/TZVP
 hartrees
Energy at 0K-1887.570136
Energy at 298.15K-1887.569777
HF Energy-1887.570136
Nuclear repulsion energy420.849329
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 HF/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 1180 1072 0.00      
2 A1 417 379 0.00      
3 A1 182 165 0.00      
4 B1 29 26 0.00      
5 B2 755 686 191.80      
6 B2 308 280 5.47      
7 E 948 862 354.66      
7 E 948 862 354.66      
8 E 526 478 17.51      
8 E 526 478 17.51      
9 E 109 99 2.38      
9 E 109 99 2.38      

Unscaled Zero Point Vibrational Energy (zpe) 3018.6 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 2742.7 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 HF/TZVP
ABC
0.05235 0.02816 0.02816

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.852
B2 0.000 0.000 -0.852
Cl3 0.000 1.517 1.736
Cl4 0.000 -1.517 1.736
Cl5 1.517 0.000 -1.736
Cl6 -1.517 0.000 -1.736

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.70501.75591.75593.00053.0005
B21.70503.00053.00051.75591.7559
Cl31.75593.00053.03464.08184.0818
Cl41.75593.00053.03464.08184.0818
Cl53.00051.75594.08184.08183.0346
Cl63.00051.75594.08184.08183.0346

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 120.217 B1 B2 Cl6 120.217
B2 B1 Cl3 120.217 B2 B1 Cl4 120.217
Cl3 B1 Cl4 119.567 Cl5 B2 Cl6 119.567
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.237      
2 B 0.237      
3 Cl -0.119      
4 Cl -0.119      
5 Cl -0.119      
6 Cl -0.119      


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 -62.470 0.000 0.000
y 0.000 -62.470 0.000
z 0.000 0.000 -65.880
Traceless
 xyz
x 1.705 0.000 0.000
y 0.000 1.705 0.000
z 0.000 0.000 -3.409
Polar
3z2-r2-6.819
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 9.084 0.000 0.000
y 0.000 9.084 0.000
z 0.000 0.000 9.316


<r2> (average value of r2) Å2
<r2> 408.511
(<r2>)1/2 20.212

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/TZVP
 hartrees
Energy at 0K-1887.570136
Energy at 298.15K-1887.569777
HF Energy-1887.570136
Nuclear repulsion energy420.858060
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 HF/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 1181 1073 0.00      
2 A 948 862 354.62      
3 A 948 862 354.64      
4 A 755 686 191.79      
5 A 526 478 17.48      
6 A 526 478 17.51      
7 A 417 379 0.00      
8 A 308 280 5.47      
9 A 182 165 0.00      
10 A 109 99 2.39      
11 A 109 99 2.38      
12 A 29 26 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3018.7 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 2742.8 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 HF/TZVP
ABC
0.05235 0.02817 0.02815

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.852 -0.000 -0.000
B2 -0.852 -0.000 -0.000
Cl3 1.737 -1.056 -1.089
Cl4 1.735 1.057 1.089
Cl5 -1.736 -1.091 1.055
Cl6 -1.736 1.090 -1.055

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.70471.75571.75613.00023.0004
B21.70473.00093.00001.75581.7559
Cl31.75573.00093.03454.08144.0830
Cl41.75613.00003.03454.08184.0808
Cl53.00021.75584.08144.08183.0346
Cl63.00041.75594.08304.08083.0346

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 120.212 B1 B2 Cl6 120.222
B2 B1 Cl3 120.264 B2 B1 Cl4 120.183
Cl3 B1 Cl4 119.554 Cl5 B2 Cl6 119.566
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.237      
2 B 0.237      
3 Cl -0.118      
4 Cl -0.119      
5 Cl -0.119      
6 Cl -0.119      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.001 -0.002 -0.002 0.003
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -65.880 -0.004 -0.004
y -0.004 -62.473 -0.001
z -0.004 -0.001 -62.468
Traceless
 xyz
x -3.409 -0.004 -0.004
y -0.004 1.701 -0.001
z -0.004 -0.001 1.709
Polar
3z2-r23.417
x2-y2-3.406
xy-0.004
xz-0.004
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.316 -0.001 -0.000
y -0.001 9.087 0.000
z -0.000 0.000 9.081


<r2> (average value of r2) Å2
<r2> 408.495
(<r2>)1/2 20.211