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

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2 1A1
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-1888.291434
Energy at 298.15K-1888.290986
HF Energy-1887.553299
Nuclear repulsion energy420.145875
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 CCD/cc-pVDZ
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 1177 1126 0.00      
2 A1 414 396 0.00      
3 A1 176 168 0.00      
4 B1 23 22 0.00      
5 B2 755 723 176.53      
6 B2 297 285 5.68      
7 E 970 928 332.54      
7 E 970 928 332.54      
8 E 509 487 9.31      
8 E 509 487 9.31      
9 E 99 95 1.22      
9 E 99 95 1.22      

Unscaled Zero Point Vibrational Energy (zpe) 2998.8 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 2869.0 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 CCD/cc-pVDZ
ABC
0.05210 0.02809 0.02809

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.854
B2 0.000 0.000 -0.854
Cl3 0.000 1.521 1.738
Cl4 0.000 -1.521 1.738
Cl5 1.521 0.000 -1.738
Cl6 -1.521 0.000 -1.738

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.70761.75901.75903.00473.0047
B21.70763.00473.00471.75901.7590
Cl31.75903.00473.04194.08684.0868
Cl41.75903.00473.04194.08684.0868
Cl53.00471.75904.08684.08683.0419
Cl63.00471.75904.08684.08683.0419

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 120.158 B1 B2 Cl6 120.158
B2 B1 Cl3 120.158 B2 B1 Cl4 120.158
Cl3 B1 Cl4 119.684 Cl5 B2 Cl6 119.684
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability