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

using model chemistry: CCD/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-1888.612430
Energy at 298.15K-1888.611974
HF Energy-1887.622714
Nuclear repulsion energy423.011131
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-pVTZ
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 1089 0.00      
2 A1 411 384 0.00      
3 A1 175 163 0.00      
4 B1 24 23 0.00      
5 B2 747 697 157.80      
6 B2 296 277 5.11      
7 E 949 886 311.05      
7 E 949 886 311.05      
8 E 509 475 8.69      
8 E 509 475 8.69      
9 E 99 93 1.05      
9 E 99 93 1.05      

Unscaled Zero Point Vibrational Energy (zpe) 2966.3 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2769.6 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-pVTZ
ABC
0.05277 0.02849 0.02849

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

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 1.511 1.725
Cl4 0.000 -1.511 1.725
Cl5 1.511 0.000 -1.725
Cl6 -1.511 0.000 -1.725

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.69381.74781.74782.98292.9829
B21.69382.98292.98291.74781.7478
Cl31.74782.98293.02264.05804.0580
Cl41.74782.98293.02264.05804.0580
Cl52.98291.74784.05804.05803.0226
Cl62.98291.74784.05804.05803.0226

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 120.152 B1 B2 Cl6 120.152
B2 B1 Cl3 120.152 B2 B1 Cl4 120.152
Cl3 B1 Cl4 119.696 Cl5 B2 Cl6 119.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability