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

using model chemistry: MP2/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 MP2/cc-pVDZ
 hartrees
Energy at 0K-1888.245100
Energy at 298.15K-1888.244643
HF Energy-1887.553262
Nuclear repulsion energy421.131757
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 MP2/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 1182 1126 0.00      
2 A1 416 396 0.00      
3 A1 176 167 0.00      
4 B1 23 22 0.00      
5 B2 758 722 170.29      
6 B2 297 283 5.45      
7 E 972 925 334.81      
7 E 972 925 334.81      
8 E 506 482 7.80      
8 E 506 482 7.80      
9 E 96 92 1.00      
9 E 96 92 1.00      

Unscaled Zero Point Vibrational Energy (zpe) 2999.6 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2857.1 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 MP2/cc-pVDZ
ABC
0.05227 0.02825 0.02825

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.851
B2 0.000 0.000 -0.851
Cl3 0.000 1.519 1.732
Cl4 0.000 -1.519 1.732
Cl5 1.519 0.000 -1.732
Cl6 -1.519 0.000 -1.732

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.70151.75561.75562.99592.9959
B21.70152.99592.99591.75561.7556
Cl31.75562.99593.03704.07534.0753
Cl41.75562.99593.03704.07534.0753
Cl52.99591.75564.07534.07533.0370
Cl62.99591.75564.07534.07533.0370

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 120.122 B1 B2 Cl6 120.122
B2 B1 Cl3 120.122 B2 B1 Cl4 120.122
Cl3 B1 Cl4 119.756 Cl5 B2 Cl6 119.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability