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

using model chemistry: CCSD(T)/cc-pV(T+d)Z

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(T)/cc-pV(T+d)Z
 hartrees
Energy at 0K-1888.673343
Energy at 298.15K-1888.672842
HF Energy-1887.626241
Nuclear repulsion energy422.813620
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(T)/cc-pV(T+d)Z
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 1152 1112        
2 A1 407 393        
3 A1 173 167        
4 B1 23 23        
5 B2 738 712        
6 B2 292 282        
7 E 937 905        
7 E 937 905        
8 E 501 483        
8 E 501 483        
9 E 97 93        
9 E 97 93        

Unscaled Zero Point Vibrational Energy (zpe) 2927.5 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 2825.0 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 CCSD(T)/cc-pV(T+d)Z
ABC
0.05268 0.02848 0.02848

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pV(T+d)Z

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
B11.69291.74901.74902.98322.9832
B21.69292.98322.98321.74901.7490
Cl31.74902.98323.02494.05904.0590
Cl41.74902.98323.02494.05904.0590
Cl52.98321.74904.05904.05903.0249
Cl62.98321.74904.05904.05903.0249

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 120.147 B1 B2 Cl6 120.147
B2 B1 Cl3 120.147 B2 B1 Cl4 120.147
Cl3 B1 Cl4 119.707 Cl5 B2 Cl6 119.707
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability