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

using model chemistry: QCISD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-1888.334645
Energy at 298.15K-1888.334213
HF Energy-1887.566945
Nuclear repulsion energy422.746965
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/6-311G**
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 1164 1110 0.00      
2 A1 416 397 0.00      
3 A1 179 170 0.00      
4 B1 24 23 0.00      
5 B2 755 720 162.71      
6 B2 304 290 4.62      
7 E 960 916 351.47      
7 E 960 916 351.47      
8 E 508 485 8.33      
8 E 508 485 8.33      
9 E 101 96 1.35      
9 E 101 96 1.35      

Unscaled Zero Point Vibrational Energy (zpe) 2988.3 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 2851.2 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/6-311G**
ABC
0.05270 0.02846 0.02846

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.848
B2 0.000 0.000 -0.848
Cl3 0.000 1.512 1.726
Cl4 0.000 -1.512 1.726
Cl5 1.512 0.000 -1.726
Cl6 -1.512 0.000 -1.726

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.69611.74851.74852.98532.9853
B21.69612.98532.98531.74851.7485
Cl31.74852.98533.02444.06064.0606
Cl41.74852.98533.02444.06064.0606
Cl52.98531.74854.06064.06063.0244
Cl62.98531.74854.06064.06063.0244

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 120.136 B1 B2 Cl6 120.136
B2 B1 Cl3 120.136 B2 B1 Cl4 120.136
Cl3 B1 Cl4 119.728 Cl5 B2 Cl6 119.728
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability