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

using model chemistry: CCSD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2 1A1
Energy calculated at CCSD/cc-pVTZ
 hartrees
Energy at 0K-1888.617387
Energy at 298.15K-1888.616921
HF Energy-1887.622730
Nuclear repulsion energy422.836514
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 CCSD/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1165 1096 0.00      
2 A1 410 386 0.00      
3 A1 175 164 0.00      
4 B1 24 23 0.00      
5 B2 744 701 154.36      
6 B2 295 278 5.09      
7 E 946 890 305.08      
7 E 946 890 305.08      
8 E 506 477 8.26      
8 E 506 477 8.26      
9 E 99 93 1.00      
9 E 99 93 1.00      

Unscaled Zero Point Vibrational Energy (zpe) 2957.4 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 2783.5 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 CCSD/cc-pVTZ
ABC
0.05270 0.02848 0.02848

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.846
B2 0.000 0.000 -0.846
Cl3 0.000 1.512 1.725
Cl4 0.000 -1.512 1.725
Cl5 1.512 0.000 -1.725
Cl6 -1.512 0.000 -1.725

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.69241.74911.74912.98292.9829
B21.69242.98292.98291.74911.7491
Cl31.74912.98293.02454.05914.0591
Cl41.74912.98293.02454.05914.0591
Cl52.98291.74914.05914.05913.0245
Cl62.98291.74914.05914.05913.0245

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 120.163 B1 B2 Cl6 120.163
B2 B1 Cl3 120.163 B2 B1 Cl4 120.163
Cl3 B1 Cl4 119.674 Cl5 B2 Cl6 119.674
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability