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

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2 1A1
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-1879.414097
Energy at 298.15K-1879.413697
HF Energy-1878.842542
Nuclear repulsion energy422.620568
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 CISD/3-21G*
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 1173 1096 0.00      
2 A1 417 390 0.00      
3 A1 183 171 0.00      
4 B1 24 22 0.00      
5 B2 752 703 167.90      
6 B2 310 289 5.39      
7 E 949 886 309.92      
7 E 949 886 309.92      
8 E 527 493 12.14      
8 E 527 493 12.14      
9 E 105 98 2.30      
9 E 105 98 2.30      

Unscaled Zero Point Vibrational Energy (zpe) 3009.4 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2812.0 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 CISD/3-21G*
ABC
0.05220 0.02860 0.02860

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.844
B2 0.000 0.000 -0.844
Cl3 0.000 1.519 1.717
Cl4 0.000 -1.519 1.717
Cl5 1.519 0.000 -1.717
Cl6 -1.519 0.000 -1.717

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.68791.75231.75232.97762.9776
B21.68792.97762.97761.75231.7523
Cl31.75232.97763.03884.05054.0505
Cl41.75232.97763.03884.05054.0505
Cl52.97761.75234.05054.05053.0388
Cl62.97761.75234.05054.05053.0388

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 119.874 B1 B2 Cl6 119.874
B2 B1 Cl3 119.874 B2 B1 Cl4 119.874
Cl3 B1 Cl4 120.252 Cl5 B2 Cl6 120.252
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability