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

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2 1A1
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-1888.178764
Energy at 298.15K-1888.178366
HF Energy-1887.458261
Nuclear repulsion energy423.772359
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/6-31G**
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 1181 1107 0.00      
2 A1 421 395 0.00      
3 A1 181 169 0.00      
4 B1 23 22 0.00      
5 B2 766 718 170.12      
6 B2 308 289 5.18      
7 E 975 914 334.53      
7 E 975 914 334.53      
8 E 519 487 10.08      
8 E 519 487 10.08      
9 E 104 98 1.48      
9 E 104 98 1.48      

Unscaled Zero Point Vibrational Energy (zpe) 3038.8 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2849.1 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/6-31G**
ABC
0.05296 0.02859 0.02859

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.847
B2 0.000 0.000 -0.847
Cl3 0.000 1.508 1.722
Cl4 0.000 -1.508 1.722
Cl5 1.508 0.000 -1.722
Cl6 -1.508 0.000 -1.722

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.69391.74381.74382.97902.9790
B21.69392.97902.97901.74381.7438
Cl31.74382.97903.01704.05094.0509
Cl41.74382.97903.01704.05094.0509
Cl52.97901.74384.05094.05093.0170
Cl62.97901.74384.05094.05093.0170

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 120.114 B1 B2 Cl6 120.114
B2 B1 Cl3 120.114 B2 B1 Cl4 120.114
Cl3 B1 Cl4 119.773 Cl5 B2 Cl6 119.773
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability