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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-1888.739752
Energy at 298.15K-1888.731496
HF Energy-1887.460393
Nuclear repulsion energy420.363254
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 CBS-Q
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 1189 1189 0.00      
2 A1 419 419 0.00      
3 A1 181 181 0.00      
4 B1 28 28 0.00      
5 B2 758 758 207.24      
6 B2 307 307 6.49      
7 E 958 958 361.10      
7 E 958 958 361.10      
8 E 525 525 18.51      
8 E 525 525 18.51      
9 E 107 107 2.42      
9 E 107 107 2.42      

Unscaled Zero Point Vibrational Energy (zpe) 3030.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3030.0 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 CBS-Q
ABC
0.05286 0.02854 0.02854

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.856
B2 0.000 0.000 -0.856
Cl3 0.000 1.518 1.741
Cl4 0.000 -1.518 1.741
Cl5 1.518 0.000 -1.741
Cl6 -1.518 0.000 -1.741

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.71241.75681.75683.00803.0080
B21.71243.00803.00801.75681.7568
Cl31.75683.00803.03564.09024.0902
Cl41.75683.00803.03564.09024.0902
Cl53.00801.75684.09024.09023.0356
Cl63.00801.75684.09024.09023.0356

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 120.235 B1 B2 Cl6 120.235
B2 B1 Cl3 120.235 B2 B1 Cl4 120.235
Cl3 B1 Cl4 119.531 Cl5 B2 Cl6 119.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability