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

using model chemistry: MP3=FULL/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 MP3=FULL/TZVP
 hartrees
Energy at 0K-1888.476105
Energy at 298.15K-1888.475690
HF Energy-1887.569899
Nuclear repulsion energy423.265453
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 MP3=FULL/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 1170 1092 0.00      
2 A1 416 388 0.00      
3 A1 180 168 0.00      
4 B1 25 23 0.00      
5 B2 754 704 158.56      
6 B2 305 285 4.54      
7 E 954 891 333.65      
7 E 954 891 333.65      
8 E 513 479 8.96      
8 E 513 479 8.96      
9 E 102 96 1.36      
9 E 102 96 1.36      

Unscaled Zero Point Vibrational Energy (zpe) 2993.2 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2794.8 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 MP3=FULL/TZVP
ABC
0.05277 0.02855 0.02855

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.845
B2 0.000 0.000 -0.845
Cl3 0.000 1.511 1.722
Cl4 0.000 -1.511 1.722
Cl5 1.511 0.000 -1.722
Cl6 -1.511 0.000 -1.722

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.69081.74731.74732.97962.9796
B21.69082.97962.97961.74731.7473
Cl31.74732.97963.02254.05414.0541
Cl41.74732.97963.02254.05414.0541
Cl52.97961.74734.05414.05413.0225
Cl62.97961.74734.05414.05413.0225

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 120.130 B1 B2 Cl6 120.130
B2 B1 Cl3 120.130 B2 B1 Cl4 120.130
Cl3 B1 Cl4 119.741 Cl5 B2 Cl6 119.741
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability