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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-1888.512861
Energy at 298.15K-1888.512444
HF Energy-1887.566510
Nuclear repulsion energy424.833328
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 MP2=FULL/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 1176 1116 0.00      
2 A1 422 400 0.00      
3 A1 179 170 0.00      
4 B1 24 23 0.00      
5 B2 765 725 161.92      
6 B2 307 291 4.41      
7 E 974 924 367.61      
7 E 974 924 367.61      
8 E 511 485 7.32      
8 E 511 485 7.32      
9 E 98 93 1.19      
9 E 98 93 1.19      

Unscaled Zero Point Vibrational Energy (zpe) 3018.3 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2863.2 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 MP2=FULL/6-311G**
ABC
0.05307 0.02879 0.02879

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.844
B2 0.000 0.000 -0.844
Cl3 0.000 1.507 1.714
Cl4 0.000 -1.507 1.714
Cl5 1.507 0.000 -1.714
Cl6 -1.507 0.000 -1.714

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.68851.74011.74012.96942.9694
B21.68852.96942.96941.74011.7401
Cl31.74012.96943.01394.03714.0371
Cl41.74012.96943.01394.03714.0371
Cl52.96941.74014.03714.03713.0139
Cl62.96941.74014.03714.03713.0139

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 120.001 B1 B2 Cl6 120.001
B2 B1 Cl3 120.001 B2 B1 Cl4 120.001
Cl3 B1 Cl4 119.997 Cl5 B2 Cl6 119.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability