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	hartrees
Energy at 0K	-1889.859328
Energy at 298.15K	-1889.858689
HF Energy	-1889.859328
Nuclear repulsion energy	419.711209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1116	1109	0.00
2	A₁	394	392	0.00
3	A₁	167	166	0.00
4	B₁	24	24	0.00
5	B₂	709	705	142.10
6	B₂	280	278	4.95
7	E	891	886	267.76
7	E	891	886	267.76
8	E	470	467	4.61
8	E	470	467	4.61
9	E	92	91	0.50
9	E	92	91	0.50

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.846
B2	0.000	0.000	-0.846
Cl3	0.000	1.522	1.740
Cl4	0.000	-1.522	1.740
Cl5	1.522	0.000	-1.740
Cl6	-1.522	0.000	-1.740

	B1	B2	Cl3	Cl4	Cl5	Cl6
B1		1.6918	1.7651	1.7651	3.0003	3.0003
B2	1.6918		3.0003	3.0003	1.7651	1.7651
Cl3	1.7651	3.0003		3.0442	4.0913	4.0913
Cl4	1.7651	3.0003	3.0442		4.0913	4.0913
Cl5	3.0003	1.7651	4.0913	4.0913		3.0442
Cl6	3.0003	1.7651	4.0913	4.0913	3.0442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	Cl5	120.420	B1	B2	Cl6	120.420
B2	B1	Cl3	120.420	B2	B1	Cl4	120.420
Cl3	B1	Cl4	119.161	Cl5	B2	Cl6	119.161

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.344
2	B	0.344
3	Cl	-0.172
4	Cl	-0.172
5	Cl	-0.172
6	Cl	-0.172

<r²>	409.083
(<r²>)^1/2	20.226

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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