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

using model chemistry: CCSD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2 1A1
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-1888.340276
Energy at 298.15K-1888.339840
HF Energy-1887.570013
Nuclear repulsion energy422.554500
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 CCSD/TZVP
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 1163 1110 0.00      
2 A1 413 394 0.00      
3 A1 179 171 0.00      
4 B1 24 23 0.00      
5 B2 749 715 155.18      
6 B2 303 289 4.57      
7 E 948 905 326.89      
7 E 948 905 326.89      
8 E 509 485 8.67      
8 E 509 485 8.67      
9 E 102 97 1.34      
9 E 102 97 1.34      

Unscaled Zero Point Vibrational Energy (zpe) 2974.2 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 2838.6 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 CCSD/TZVP
ABC
0.05259 0.02845 0.02845

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.846
B2 0.000 0.000 -0.846
Cl3 0.000 1.514 1.725
Cl4 0.000 -1.514 1.725
Cl5 1.514 0.000 -1.725
Cl6 -1.514 0.000 -1.725

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.69231.75061.75062.98402.9840
B21.69232.98402.98401.75061.7506
Cl31.75062.98403.02754.06094.0609
Cl41.75062.98403.02754.06094.0609
Cl52.98401.75064.06094.06093.0275
Cl62.98401.75064.06094.06093.0275

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 120.150 B1 B2 Cl6 120.150
B2 B1 Cl3 120.150 B2 B1 Cl4 120.150
Cl3 B1 Cl4 119.699 Cl5 B2 Cl6 119.699
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability