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

using model chemistry: MP2/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2 1A1
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-64.392786
Energy at 298.15K-64.392133
HF Energy-64.178886
Nuclear repulsion energy82.579501
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 MP2/CEP-31G
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 1139 1101 0.00      
2 A1 379 367 0.00      
3 A1 169 163 0.00      
4 B1 22 21 0.00      
5 B2 680 658 170.61      
6 B2 283 273 6.95      
7 E 872 843 330.26      
7 E 872 843 330.26      
8 E 477 461 11.73      
8 E 477 461 11.73      
9 E 102 99 3.32      
9 E 102 99 3.32      

Unscaled Zero Point Vibrational Energy (zpe) 2788.3 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2694.4 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 MP2/CEP-31G
ABC
0.04857 0.02645 0.02645

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.868
B2 0.000 0.000 -0.868
Cl3 0.000 1.575 1.788
Cl4 0.000 -1.575 1.788
Cl5 1.575 0.000 -1.788
Cl6 -1.575 0.000 -1.788

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.73541.82451.82453.08793.0879
B21.73543.08793.08791.82451.8245
Cl31.82453.08793.15064.21344.2134
Cl41.82453.08793.15064.21344.2134
Cl53.08791.82454.21344.21343.1506
Cl63.08791.82454.21344.21343.1506

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 120.298 B1 B2 Cl6 120.298
B2 B1 Cl3 120.298 B2 B1 Cl4 120.298
Cl3 B1 Cl4 119.403 Cl5 B2 Cl6 119.403
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability