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	hartrees
Energy at 0K	-1890.672604
Energy at 298.15K	-1890.672054
HF Energy	-1890.672604
Nuclear repulsion energy	423.388696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1143	1091	0.00
2	A₁	406	388	0.00
3	A₁	171	163	0.00
4	B₁	25	24	0.00
5	B₂	735	701	160.35
6	B₂	289	276	5.69
7	E	927	885	291.88
7	E	927	885	291.88
8	E	492	470	7.81
8	E	492	470	7.81
9	E	94	90	0.83
9	E	94	90	0.83

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.845
B2	0.000	0.000	-0.845
Cl3	0.000	1.509	1.724
Cl4	0.000	-1.509	1.724
Cl5	1.509	0.000	-1.724
Cl6	-1.509	0.000	-1.724

	B1	B2	Cl3	Cl4	Cl5	Cl6
B1		1.6891	1.7468	1.7468	2.9795	2.9795
B2	1.6891		2.9795	2.9795	1.7468	1.7468
Cl3	1.7468	2.9795		3.0181	4.0558	4.0558
Cl4	1.7468	2.9795	3.0181		4.0558	4.0558
Cl5	2.9795	1.7468	4.0558	4.0558		3.0181
Cl6	2.9795	1.7468	4.0558	4.0558	3.0181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	Cl5	120.247	B1	B2	Cl6	120.247
B2	B1	Cl3	120.247	B2	B1	Cl4	120.247
Cl3	B1	Cl4	119.506	Cl5	B2	Cl6	119.506

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.275
2	B	0.275
3	Cl	-0.137
4	Cl	-0.137
5	Cl	-0.137
6	Cl	-0.137

<r²>	402.173
(<r²>)^1/2	20.054

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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