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	hartrees
Energy at 0K	-1890.760671
Energy at 298.15K	-1890.760132
HF Energy	-1890.760671
Nuclear repulsion energy	421.944429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1153	1105	0.00
2	A₁	406	389	0.00
3	A₁	171	164	0.00
4	B₁	24	23	0.00
5	B₂	734	703	152.22
6	B₂	289	277	5.62
7	E	927	889	288.78
7	E	927	889	288.78
8	E	488	468	6.58
8	E	488	468	6.58
9	E	95	91	0.78
9	E	95	91	0.78

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.845
B2	0.000	0.000	-0.845
Cl3	0.000	1.513	1.732
Cl4	0.000	-1.513	1.732
Cl5	1.513	0.000	-1.732
Cl6	-1.513	0.000	-1.732

	B1	B2	Cl3	Cl4	Cl5	Cl6
B1		1.6906	1.7537	1.7537	2.9885	2.9885
B2	1.6906		2.9885	2.9885	1.7537	1.7537
Cl3	1.7537	2.9885		3.0261	4.0715	4.0715
Cl4	1.7537	2.9885	3.0261		4.0715	4.0715
Cl5	2.9885	1.7537	4.0715	4.0715		3.0261
Cl6	2.9885	1.7537	4.0715	4.0715	3.0261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	Cl5	120.369	B1	B2	Cl6	120.369
B2	B1	Cl3	120.369	B2	B1	Cl4	120.369
Cl3	B1	Cl4	119.262	Cl5	B2	Cl6	119.262

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

using model chemistry: mPW1PW91/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	0.451
2	B	0.451
3	Cl	-0.225
4	Cl	-0.225
5	Cl	-0.225
6	Cl	-0.225

<r²>	405.332
(<r²>)^1/2	20.133

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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