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

using model chemistry: MP3=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-1888.227154
Energy at 298.15K-1888.226748
HF Energy-1887.458097
Nuclear repulsion energy424.490009
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=FULL/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 1185 1112 0.00      
2 A1 423 397 0.00      
3 A1 181 170 0.00      
4 B1 23 22 0.00      
5 B2 769 721 169.15      
6 B2 309 290 5.13      
7 E 977 917 335.11      
7 E 977 917 335.11      
8 E 520 488 9.87      
8 E 520 488 9.87      
9 E 104 98 1.42      
9 E 104 98 1.42      

Unscaled Zero Point Vibrational Energy (zpe) 3046.0 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 2858.1 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=FULL/6-31G*
ABC
0.05311 0.02870 0.02870

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.775
B2 0.000 0.000 -0.775
Cl3 0.000 1.491 1.643
Cl4 0.000 -1.491 1.643
Cl5 1.491 0.000 -1.643
Cl6 -1.491 0.000 -1.643

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.55081.72481.72482.84082.8408
B21.55082.84082.84081.72481.7248
Cl31.72482.84082.98153.90393.9039
Cl41.72482.84082.98153.90393.9039
Cl52.84081.72483.90393.90392.9815
Cl62.84081.72483.90393.90392.9815

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 120.194 B1 B2 Cl6 120.194
B2 B1 Cl3 120.194 B2 B1 Cl4 120.194
Cl3 B1 Cl4 119.611 Cl5 B2 Cl6 119.611
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability