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

using model chemistry: M06-2X/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 M06-2X/6-31G**
 hartrees
Energy at 0K-1890.496939
Energy at 298.15K-1890.496429
HF Energy-1890.496939
Nuclear repulsion energy423.022407
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 M06-2X/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 1170 1112 0.00      
2 A1 413 393 0.00      
3 A1 174 165 0.00      
4 B1 26 25 0.00      
5 B2 755 717 176.84      
6 B2 294 279 4.66      
7 E 940 894 343.64      
7 E 940 894 343.64      
8 E 497 472 9.05      
8 E 497 472 9.05      
9 E 96 91 1.73      
9 E 96 91 1.73      

Unscaled Zero Point Vibrational Energy (zpe) 2948.8 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 2802.5 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 M06-2X/6-31G**
ABC
0.05276 0.02850 0.02850

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G**

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.845
B2 0.000 0.000 -0.845
Cl3 0.000 1.511 1.725
Cl4 0.000 -1.511 1.725
Cl5 1.511 0.000 -1.725
Cl6 -1.511 0.000 -1.725

Atom - Atom Distances (Å)
  B1 B2 Cl3 Cl4 Cl5 Cl6
B11.68941.74881.74882.98082.9808
B21.68942.98082.98081.74881.7488
Cl31.74882.98083.02274.05774.0577
Cl41.74882.98083.02274.05774.0577
Cl52.98081.74884.05774.05773.0227
Cl62.98081.74884.05774.05773.0227

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 120.207 B1 B2 Cl6 120.207
B2 B1 Cl3 120.207 B2 B1 Cl4 120.207
Cl3 B1 Cl4 119.587 Cl5 B2 Cl6 119.587
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