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

using model chemistry: B2PLYP=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2 1A1
Energy calculated at B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-1869.263478
Energy at 298.15K-1869.262826
HF Energy-1869.223044
Nuclear repulsion energy417.535917
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 B2PLYP=FULL/STO-3G
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 1241 1241 0.00      
2 A1 433 433 0.00      
3 A1 181 181 0.00      
4 B1 25 25 0.00      
5 B2 797 797 162.89      
6 B2 304 304 14.80      
7 E 1052 1052 204.74      
7 E 1052 1052 204.74      
8 E 516 516 24.08      
8 E 516 516 24.08      
9 E 103 103 2.66      
9 E 103 103 2.66      

Unscaled Zero Point Vibrational Energy (zpe) 3160.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3160.4 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 B2PLYP=FULL/STO-3G
ABC
0.05103 0.02792 0.02792

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.841
B2 0.000 0.000 -0.841
Cl3 0.000 1.537 1.739
Cl4 0.000 -1.537 1.739
Cl5 1.537 0.000 -1.739
Cl6 -1.537 0.000 -1.739

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.68291.77971.77973.00343.0034
B21.68293.00343.00341.77971.7797
Cl31.77973.00343.07354.10134.1013
Cl41.77973.00343.07354.10134.1013
Cl53.00341.77974.10134.10133.0735
Cl63.00341.77974.10134.10133.0735

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 120.289 B1 B2 Cl6 120.289
B2 B1 Cl3 120.289 B2 B1 Cl4 120.289
Cl3 B1 Cl4 119.422 Cl5 B2 Cl6 119.422
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability