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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-1888.180069
Energy at 298.15K-1888.179661
HF Energy-1887.458222
Nuclear repulsion energy423.963482
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 MP3/6-31G*
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 1184 1111 0.00      
2 A1 422 396 0.00      
3 A1 181 170 0.00      
4 B1 23 22 0.00      
5 B2 767 720 170.78      
6 B2 309 290 5.20      
7 E 976 916 335.68      
7 E 976 916 335.68      
8 E 520 488 9.97      
8 E 520 488 9.97      
9 E 104 98 1.44      
9 E 104 98 1.44      

Unscaled Zero Point Vibrational Energy (zpe) 3042.1 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 2855.3 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 MP3/6-31G*
ABC
0.05300 0.02862 0.02862

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.847
B2 0.000 0.000 -0.847
Cl3 0.000 1.508 1.721
Cl4 0.000 -1.508 1.721
Cl5 1.508 0.000 -1.721
Cl6 -1.508 0.000 -1.721

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.69341.74301.74302.97772.9777
B21.69342.97772.97771.74301.7430
Cl31.74302.97773.01594.04894.0489
Cl41.74302.97773.01594.04894.0489
Cl52.97771.74304.04894.04893.0159
Cl62.97771.74304.04894.04893.0159

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 120.101 B1 B2 Cl6 120.101
B2 B1 Cl3 120.101 B2 B1 Cl4 120.101
Cl3 B1 Cl4 119.798 Cl5 B2 Cl6 119.798
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability