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

using model chemistry: CCSD=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-1888.479043
Energy at 298.15K-1888.478613
HF Energy-1887.569954
Nuclear repulsion energy422.926956
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=FULL/TZVP
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 1166 1105 0.00      
2 A1 414 392 0.00      
3 A1 179 170 0.00      
4 B1 24 23 0.00      
5 B2 751 711 153.61      
6 B2 303 287 4.51      
7 E 950 901 326.29      
7 E 950 901 326.29      
8 E 510 483 8.51      
8 E 510 483 8.51      
9 E 102 97 1.32      
9 E 102 97 1.32      

Unscaled Zero Point Vibrational Energy (zpe) 2980.7 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 2824.2 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 CCSD=FULL/TZVP
ABC
0.05267 0.02851 0.02851

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.845
B2 0.000 0.000 -0.845
Cl3 0.000 1.513 1.723
Cl4 0.000 -1.513 1.723
Cl5 1.513 0.000 -1.723
Cl6 -1.513 0.000 -1.723

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.68961.74941.74942.98062.9806
B21.68962.98062.98061.74941.7494
Cl31.74942.98063.02554.05684.0568
Cl41.74942.98063.02554.05684.0568
Cl52.98061.74944.05684.05683.0255
Cl62.98061.74944.05684.05683.0255

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 120.149 B1 B2 Cl6 120.149
B2 B1 Cl3 120.149 B2 B1 Cl4 120.149
Cl3 B1 Cl4 119.703 Cl5 B2 Cl6 119.703
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability