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	hartrees
Energy at 0K	-689.737747
Energy at 298.15K
HF Energy	-689.737747
Nuclear repulsion energy	262.737749

Atom	x (Å)	y (Å)
C1	-1.036	-0.599
C2	0.000	0.281
C3	1.208	-0.499
C4	0.795	-1.786
O5	-0.566	-1.862
Cl6	-0.160	1.989
H7	-2.100	-0.437
H8	2.222	-0.138
H9	1.320	-2.725

	C1	C2	C3	C4	O5	Cl6	H7	H8	H9
C1		1.3587	2.2461	2.1828	1.3475	2.7318	1.0760	3.2904	3.1733
C2	1.3587		1.4375	2.2149	2.2159	1.7157	2.2190	2.2612	3.2824
C3	2.2461	1.4375		1.3523	2.2374	2.8388	3.3082	1.0763	2.2287
C4	2.1828	2.2149	1.3523		1.3638	3.8943	3.1940	2.1800	1.0748
O5	1.3475	2.2159	2.2374	1.3638		3.8719	2.0928	3.2781	2.0744
Cl6	2.7318	1.7157	2.8388	3.8943	3.8719		3.1064	3.1934	4.9403
H7	1.0760	2.2190	3.3082	3.1940	2.0928	3.1064		4.3321	4.1141
H8	3.2904	2.2612	1.0763	2.1800	3.2781	3.1934	4.3321		2.7392
H9	3.1733	3.2824	2.2287	1.0748	2.0744	4.9403	4.1141	2.7392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	106.847	C1	C2	Cl6	124.981
C1	O5	C4	107.235	C2	C1	O5	109.931
C2	C1	H7	131.054	C2	C3	C4	105.065
C2	C3	H8	127.602	C3	C2	Cl6	128.172
C3	C4	O5	110.922	C3	C4	H9	133.022
C4	C3	H8	127.334	O5	C1	H7	119.015
O5	C4	H9	116.056

Number	Element	Mulliken
1	C	0.005
2	C	0.014
3	C	-0.167
4	C	0.015
5	O	-0.231
6	Cl	-0.096
7	H	0.159
8	H	0.143
9	H	0.158

All results from a given calculation for C₄H₃ClO (Furan,3-chloro)

using model chemistry: B3LYP/Def2TZVPP

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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	x	y	z	Total
	0.449	-1.003	0.000	1.098
CHELPG
AIM
ESP

	x	y	z
x	8.796	-0.195	0.000
y	-0.195	11.278	0.000
z	0.000	0.000	5.377

<r²>	184.390
(<r²>)^1/2	13.579

All results from a given calculation for C4H3ClO (Furan,3-chloro)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₃ClO (Furan,3-chloro)