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

using model chemistry: MP2=FULL/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=FULL/cc-pCVTZ
 hartrees
Energy at 0K-1889.948563
Energy at 298.15K-1889.948117
HF Energy-1887.625428
Nuclear repulsion energy426.176368
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/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 1182 1124 0.00      
2 A1 416 396 0.00      
3 A1 176 167 0.00      
4 B1 26 25 0.00      
5 B2 756 719 146.11      
6 B2 297 283 4.70      
7 E 957 911 311.26      
7 E 957 911 311.26      
8 E 507 482 6.71      
8 E 507 482 6.71      
9 E 95 90 0.78      
9 E 95 90 0.78      

Unscaled Zero Point Vibrational Energy (zpe) 2985.0 cm-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 2839.0 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 MP2=FULL/cc-pCVTZ
ABC
0.05343 0.02897 0.02897

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.839
B2 0.000 0.000 -0.839
Cl3 0.000 1.502 1.709
Cl4 0.000 -1.502 1.709
Cl5 1.502 0.000 -1.709
Cl6 -1.502 0.000 -1.709

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.67721.73601.73602.95772.9577
B21.67722.95772.95771.73601.7360
Cl31.73602.95773.00374.02484.0248
Cl41.73602.95773.00374.02484.0248
Cl52.95771.73604.02484.02483.0037
Cl62.95771.73604.02484.02483.0037

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 120.106 B1 B2 Cl6 120.106
B2 B1 Cl3 120.106 B2 B1 Cl4 120.106
Cl3 B1 Cl4 119.787 Cl5 B2 Cl6 119.787
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability