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: QCISD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2 1A1
Energy calculated at QCISD/TZVP
 hartrees
Energy at 0K-1888.342212
Energy at 298.15K-1888.341767
HF Energy-1887.570044
Nuclear repulsion energy422.272889
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 QCISD/TZVP
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 1160 1108 0.00      
2 A1 412 393 0.00      
3 A1 179 171 0.00      
4 B1 24 23 0.00      
5 B2 747 713 152.00      
6 B2 302 289 4.54      
7 E 945 903 322.00      
7 E 945 903 322.00      
8 E 507 484 8.38      
8 E 507 484 8.38      
9 E 102 97 1.30      
9 E 102 97 1.30      

Unscaled Zero Point Vibrational Energy (zpe) 2964.7 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 2832.2 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 QCISD/TZVP
ABC
0.05253 0.02842 0.02842

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/TZVP

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.846
B2 0.000 0.000 -0.846
Cl3 0.000 1.515 1.727
Cl4 0.000 -1.515 1.727
Cl5 1.515 0.000 -1.727
Cl6 -1.515 0.000 -1.727

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.69251.75201.75202.98572.9857
B21.69252.98572.98571.75201.7520
Cl31.75202.98573.02934.06384.0638
Cl41.75202.98573.02934.06384.0638
Cl52.98571.75204.06384.06383.0293
Cl62.98571.75204.06384.06383.0293

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 120.169 B1 B2 Cl6 120.169
B2 B1 Cl3 120.169 B2 B1 Cl4 120.169
Cl3 B1 Cl4 119.663 Cl5 B2 Cl6 119.663
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability