return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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-64.441923
Energy at 298.15K-64.441298
HF Energy-64.184555
Nuclear repulsion energy83.019227
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 1134 1107 0.00      
2 A1 374 365 0.00      
3 A1 169 165 0.00      
4 B1 24 23 0.00      
5 B2 675 659 168.04      
6 B2 283 276 6.20      
7 E 864 844 333.31      
7 E 864 844 333.31      
8 E 482 470 12.60      
8 E 482 470 12.60      
9 E 101 98 3.12      
9 E 101 98 3.12      

Unscaled Zero Point Vibrational Energy (zpe) 2775.1 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 2708.4 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
0.04861 0.02689 0.02689

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 0.854
B2 0.000 0.000 -0.854
Cl3 0.000 1.575 1.768
Cl4 0.000 -1.575 1.768
Cl5 1.575 0.000 -1.768
Cl6 -1.575 0.000 -1.768

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.70741.82091.82093.05843.0584
B21.70743.05843.05841.82091.8209
Cl31.82093.05843.14924.17924.1792
Cl41.82093.05843.14924.17924.1792
Cl53.05841.82094.17924.17923.1492
Cl63.05841.82094.17924.17923.1492

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 120.150 B1 B2 Cl6 120.150
B2 B1 Cl3 120.150 B2 B1 Cl4 120.150
Cl3 B1 Cl4 119.700 Cl5 B2 Cl6 119.700
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability