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	hartrees
Energy at 0K	-1890.081696
Energy at 298.15K	-1890.081166
HF Energy	-1890.081696
Nuclear repulsion energy	424.025085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1145	1100	0.00
2	A₁	407	391	0.00
3	A₁	171	164	0.00
4	B₁	25	24	0.00
5	B₂	736	707	149.58
6	B₂	289	278	4.89
7	E	928	892	289.23
7	E	928	892	289.23
8	E	492	473	6.70
8	E	492	473	6.70
9	E	95	91	0.67
9	E	95	91	0.67

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.843
B2	0.000	0.000	-0.843
Cl3	0.000	1.507	1.721
Cl4	0.000	-1.507	1.721
Cl5	1.507	0.000	-1.721
Cl6	-1.507	0.000	-1.721

	B1	B2	Cl3	Cl4	Cl5	Cl6
B1		1.6855	1.7445	1.7445	2.9742	2.9742
B2	1.6855		2.9742	2.9742	1.7445	1.7445
Cl3	1.7445	2.9742		3.0143	4.0491	4.0491
Cl4	1.7445	2.9742	3.0143		4.0491	4.0491
Cl5	2.9742	1.7445	4.0491	4.0491		3.0143
Cl6	2.9742	1.7445	4.0491	4.0491	3.0143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	Cl5	120.241	B1	B2	Cl6	120.241
B2	B1	Cl3	120.241	B2	B1	Cl4	120.241
Cl3	B1	Cl4	119.518	Cl5	B2	Cl6	119.518

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

using model chemistry: PBE1PBE/cc-pVTZ

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	0.088
2	B	0.088
3	Cl	-0.044
4	Cl	-0.044
5	Cl	-0.044
6	Cl	-0.044

<r²>	401.223
(<r²>)^1/2	20.031

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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