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	hartrees
Energy at 0K	-1889.918559
Energy at 298.15K	-1889.918045
HF Energy	-1889.918559
Nuclear repulsion energy	423.099261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1151	1097	0.00
2	A₁	412	392	0.00
3	A₁	176	167	0.00
4	B₁	22	21	0.00
5	B₂	744	709	167.94
6	B₂	298	284	4.93
7	E	943	899	313.71
7	E	943	899	313.71
8	E	495	472	8.20
8	E	495	472	8.20
9	E	97	93	1.01
9	E	97	93	1.01

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.847
B2	0.000	0.000	-0.847
Cl3	0.000	1.510	1.726
Cl4	0.000	-1.510	1.726
Cl5	1.510	0.000	-1.726
Cl6	-1.510	0.000	-1.726

	B1	B2	Cl3	Cl4	Cl5	Cl6
B1		1.6935	1.7472	1.7472	2.9831	2.9831
B2	1.6935		2.9831	2.9831	1.7472	1.7472
Cl3	1.7472	2.9831		3.0196	4.0591	4.0591
Cl4	1.7472	2.9831	3.0196		4.0591	4.0591
Cl5	2.9831	1.7472	4.0591	4.0591		3.0196
Cl6	2.9831	1.7472	4.0591	4.0591	3.0196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	Cl5	120.216	B1	B2	Cl6	120.216
B2	B1	Cl3	120.216	B2	B1	Cl4	120.216
Cl3	B1	Cl4	119.567	Cl5	B2	Cl6	119.567

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	B	0.080
2	B	0.080
3	Cl	-0.040
4	Cl	-0.040
5	Cl	-0.040
6	Cl	-0.040

<r²>	403.209
(<r²>)^1/2	20.080

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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