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

using model chemistry: QCISD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-1888.186142
Energy at 298.15K-1888.185724
HF Energy-1887.458340
Nuclear repulsion energy423.246346
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/6-31G**
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 1176 1107 0.00      
2 A1 419 394 0.00      
3 A1 180 169 0.00      
4 B1 23 21 0.00      
5 B2 761 717 162.69      
6 B2 306 288 5.18      
7 E 968 911 323.12      
7 E 968 911 323.12      
8 E 515 484 9.22      
8 E 515 484 9.22      
9 E 104 98 1.37      
9 E 104 98 1.37      

Unscaled Zero Point Vibrational Energy (zpe) 3018.7 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 2841.8 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 QCISD/6-31G**
ABC
0.05283 0.02852 0.02852

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

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 1.510 1.724
Cl4 0.000 -1.510 1.724
Cl5 1.510 0.000 -1.724
Cl6 -1.510 0.000 -1.724

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.69301.74671.74672.98142.9814
B21.69302.98142.98141.74671.7467
Cl31.74672.98143.02064.05604.0560
Cl41.74672.98143.02064.05604.0560
Cl52.98141.74674.05604.05603.0206
Cl62.98141.74674.05604.05603.0206

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 120.157 B1 B2 Cl6 120.157
B2 B1 Cl3 120.157 B2 B1 Cl4 120.157
Cl3 B1 Cl4 119.685 Cl5 B2 Cl6 119.685
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability