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

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-1888.345451
Energy at 298.15K-1888.344962
HF Energy-1887.553281
Nuclear repulsion energy419.842753
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 QCISD(T)=FULL/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 1170 1122        
2 A1 410 393        
3 A1 174 167        
4 B1 22 21        
5 B2 747 716        
6 B2 294 282        
7 E 958 919        
7 E 958 919        
8 E 501 480        
8 E 501 480        
9 E 97 93        
9 E 97 93        

Unscaled Zero Point Vibrational Energy (zpe) 2963.7 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2842.1 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 QCISD(T)=FULL/cc-pVDZ
ABC
0.05194 0.02809 0.02809

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVDZ

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.852
B2 0.000 0.000 -0.852
Cl3 0.000 1.523 1.737
Cl4 0.000 -1.523 1.737
Cl5 1.523 0.000 -1.737
Cl6 -1.523 0.000 -1.737

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.70351.76181.76183.00353.0035
B21.70353.00353.00351.76181.7618
Cl31.76183.00353.04664.08754.0875
Cl41.76183.00353.04664.08754.0875
Cl53.00351.76184.08754.08753.0466
Cl63.00351.76184.08754.08753.0466

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 120.160 B1 B2 Cl6 120.160
B2 B1 Cl3 120.160 B2 B1 Cl4 120.160
Cl3 B1 Cl4 119.681 Cl5 B2 Cl6 119.681
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability