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

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G
 hartrees
Energy at 0K-1878.720444
Energy at 298.15K-1878.719879
HF Energy-1878.409761
Nuclear repulsion energy415.072276
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/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 1154 1102 0.00      
2 A1 383 365 0.00      
3 A1 179 171 0.00      
4 B1 24 23 0.00      
5 B2 682 651 152.75      
6 B2 297 284 3.99      
7 E 833 795 277.67      
7 E 833 795 277.67      
8 E 510 487 12.88      
8 E 510 487 12.88      
9 E 103 98 2.76      
9 E 103 98 2.76      

Unscaled Zero Point Vibrational Energy (zpe) 2804.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2677.8 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/3-21G
ABC
0.04994 0.02778 0.02778

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.836
B2 0.000 0.000 -0.836
Cl3 0.000 1.553 1.738
Cl4 0.000 -1.553 1.738
Cl5 1.553 0.000 -1.738
Cl6 -1.553 0.000 -1.738

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.67131.79681.79683.00663.0066
B21.67133.00663.00661.79681.7968
Cl31.79683.00663.10704.11294.1129
Cl41.79683.00663.10704.11294.1129
Cl53.00661.79684.11294.11293.1070
Cl63.00661.79684.11294.11293.1070

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 120.163 B1 B2 Cl6 120.163
B2 B1 Cl3 120.163 B2 B1 Cl4 120.163
Cl3 B1 Cl4 119.674 Cl5 B2 Cl6 119.674
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability