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

using model chemistry: QCISD/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/cc-pVDZ
 hartrees
Energy at 0K-1888.298475
Energy at 298.15K-1888.298006
HF Energy-1887.553283
Nuclear repulsion energy419.638671
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/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 1174 1126 0.00      
2 A1 411 395 0.00      
3 A1 175 168 0.00      
4 B1 23 22 0.00      
5 B2 750 720 168.86      
6 B2 295 283 5.60      
7 E 962 923 320.93      
7 E 962 923 320.93      
8 E 504 483 8.45      
8 E 504 483 8.45      
9 E 99 95 1.12      
9 E 99 95 1.12      

Unscaled Zero Point Vibrational Energy (zpe) 2978.9 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2857.9 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/cc-pVDZ
ABC
0.05196 0.02803 0.02803

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.853
B2 0.000 0.000 -0.853
Cl3 0.000 1.523 1.739
Cl4 0.000 -1.523 1.739
Cl5 1.523 0.000 -1.739
Cl6 -1.523 0.000 -1.739

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.70621.76201.76203.00663.0066
B21.70623.00663.00661.76201.7620
Cl31.76203.00663.04594.09144.0914
Cl41.76203.00663.04594.09144.0914
Cl53.00661.76204.09144.09143.0459
Cl63.00661.76204.09144.09143.0459

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 120.194 B1 B2 Cl6 120.194
B2 B1 Cl3 120.194 B2 B1 Cl4 120.194
Cl3 B1 Cl4 119.612 Cl5 B2 Cl6 119.612
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability