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/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-1888.568977
Energy at 298.15K-1888.568503
HF Energy-1887.625949
Nuclear repulsion energy424.410406
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/cc-pCVTZ
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 1165 1110 0.00      
2 A1 412 393 0.00      
3 A1 174 166 0.00      
4 B1 24 22 0.00      
5 B2 749 714 148.71      
6 B2 295 281 4.81      
7 E 950 906 313.48      
7 E 950 906 313.48      
8 E 503 480 6.58      
8 E 503 480 6.58      
9 E 95 90 0.82      
9 E 95 90 0.82      

Unscaled Zero Point Vibrational Energy (zpe) 2956.6 cm-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 2818.2 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/cc-pCVTZ
ABC
0.05308 0.02869 0.02869

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pCVTZ

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.845
B2 0.000 0.000 -0.845
Cl3 0.000 1.507 1.718
Cl4 0.000 -1.507 1.718
Cl5 1.507 0.000 -1.718
Cl6 -1.507 0.000 -1.718

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.69021.74161.74162.97352.9735
B21.69022.97352.97351.74161.7416
Cl31.74162.97353.01364.04394.0439
Cl41.74162.97353.01364.04394.0439
Cl52.97351.74164.04394.04393.0136
Cl62.97351.74164.04394.04393.0136

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 120.097 B1 B2 Cl6 120.097
B2 B1 Cl3 120.097 B2 B1 Cl4 120.097
Cl3 B1 Cl4 119.806 Cl5 B2 Cl6 119.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability