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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-64.998542
Energy at 298.15K-64.998069
HF Energy-64.296761
Nuclear repulsion energy85.529150
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/CEP-121G*
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 1177 1122 0.00      
2 A1 412 393 0.00      
3 A1 176 168 0.00      
4 B1 27 26 0.00      
5 B2 747 712 167.42      
6 B2 296 282 5.34      
7 E 954 909 372.45      
7 E 954 909 372.45      
8 E 501 477 7.28      
8 E 501 477 7.28      
9 E 101 96 1.46      
9 E 101 96 1.46      

Unscaled Zero Point Vibrational Energy (zpe) 2973.6 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 2833.2 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/CEP-121G*
ABC
0.05222 0.02831 0.02831

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.851
B2 0.000 0.000 -0.851
Cl3 0.000 1.519 1.729
Cl4 0.000 -1.519 1.729
Cl5 1.519 0.000 -1.729
Cl6 -1.519 0.000 -1.729

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.70161.75461.75462.99372.9937
B21.70162.99372.99371.75461.7546
Cl31.75462.99373.03834.07074.0707
Cl41.75462.99373.03834.07074.0707
Cl52.99371.75464.07074.07073.0383
Cl62.99371.75464.07074.07073.0383

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 120.026 B1 B2 Cl6 120.026
B2 B1 Cl3 120.026 B2 B1 Cl4 120.026
Cl3 B1 Cl4 119.948 Cl5 B2 Cl6 119.948
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability