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

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-1888.190960
Energy at 298.15K-1888.190585
HF Energy-1887.566781
Nuclear repulsion energy423.708348
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 CID/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 1188 1104 0.00      
2 A1 423 393 0.00      
3 A1 182 169 0.00      
4 B1 26 25 0.00      
5 B2 768 714 182.60      
6 B2 310 288 5.01      
7 E 975 906 375.44      
7 E 975 906 375.44      
8 E 523 486 12.35      
8 E 523 486 12.35      
9 E 104 97 1.83      
9 E 104 97 1.83      

Unscaled Zero Point Vibrational Energy (zpe) 3049.8 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 2833.6 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 CID/6-311G*
ABC
0.05299 0.02856 0.02856

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 1.508 1.723
Cl4 0.000 -1.508 1.723
Cl5 1.508 0.000 -1.723
Cl6 -1.508 0.000 -1.723

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.69541.74371.74372.98052.9805
B21.69542.98052.98051.74371.7437
Cl31.74372.98053.01614.05274.0527
Cl41.74372.98053.01614.05274.0527
Cl52.98051.74374.05274.05273.0161
Cl62.98051.74374.05274.05273.0161

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 120.133 B1 B2 Cl6 120.133
B2 B1 Cl3 120.133 B2 B1 Cl4 120.133
Cl3 B1 Cl4 119.734 Cl5 B2 Cl6 119.734
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability