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=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-1888.181406
Energy at 298.15K-1888.180991
HF Energy-1887.457904
Nuclear repulsion energy425.148547
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=FULL/6-31G*
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 1185 1117 0.00      
2 A1 424 399 0.00      
3 A1 181 170 0.00      
4 B1 22 21 0.00      
5 B2 770 726 163.54      
6 B2 310 292 4.87      
7 E 978 921 338.79      
7 E 978 921 338.79      
8 E 518 488 8.62      
8 E 518 488 8.62      
9 E 102 96 1.21      
9 E 102 96 1.21      

Unscaled Zero Point Vibrational Energy (zpe) 3043.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2867.7 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=FULL/6-31G*
ABC
0.05328 0.02879 0.02879

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

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 1.504 1.716
Cl4 0.000 -1.504 1.716
Cl5 1.504 0.000 -1.716
Cl6 -1.504 0.000 -1.716

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.68831.73831.73832.96902.9690
B21.68832.96902.96901.73831.7383
Cl31.73832.96903.00804.03714.0371
Cl41.73832.96903.00804.03714.0371
Cl52.96901.73834.03714.03713.0080
Cl62.96901.73834.03714.03713.0080

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 120.091 B1 B2 Cl6 120.091
B2 B1 Cl3 120.091 B2 B1 Cl4 120.091
Cl3 B1 Cl4 119.817 Cl5 B2 Cl6 119.817
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability