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	hartrees
Energy at 0K	-577.208186
Energy at 298.15K
Nuclear repulsion energy	142.390418

Atom	x (Å)	y (Å)	z (Å)
C1	-1.748	-0.767	0.033
C2	-1.300	0.480	-0.058
C3	0.112	0.950	0.075
Cl4	1.346	-0.342	-0.030
H5	-1.079	-1.601	0.223
H6	-2.804	-0.990	-0.085
H7	-1.999	1.295	-0.254
H8	0.352	1.676	-0.709
H9	0.264	1.449	1.038

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3281	2.5315	3.1237	1.0858	1.0855	2.0967	3.3056	3.1571
C2	1.3281		1.4943	2.7713	2.1118	2.1030	1.0910	2.1411	2.1416
C3	2.5315	1.4943		1.7897	2.8195	3.5058	2.1641	1.0950	1.0950
Cl4	3.1237	2.7713	1.7897		2.7446	4.2005	3.7308	2.3490	2.3488
H5	1.0858	2.1118	2.8195	2.7446		1.8551	3.0757	3.6952	3.4308
H6	1.0855	2.1030	3.5058	4.2005	1.8551		2.4283	4.1780	4.0767
H7	2.0967	1.0910	2.1641	3.7308	3.0757	2.4283		2.4253	2.6104
H8	3.3056	2.1411	1.0950	2.3490	3.6952	4.1780	2.4253		1.7640
H9	3.1571	2.1416	1.0950	2.3488	3.4308	4.0767	2.6104	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.422	C1	C2	H7	119.841
C2	C1	H5	121.729	C2	C1	H6	120.890
C2	C3	Cl4	114.805	C2	C3	H8	110.620
C2	C3	H9	110.660	C3	C2	H7	112.737
Cl4	C3	H8	106.540	Cl4	C3	H9	106.522
H5	C1	H6	117.380	H8	C3	H9	107.315

Number	Element	Mulliken
1	C	-0.380
2	C	-0.097
3	C	-0.469
4	Cl	-0.071
5	H	0.169
6	H	0.181
7	H	0.198
8	H	0.234
9	H	0.234

All results from a given calculation for C₃H₅Cl (1-Propene, 3-chloro-)

using model chemistry: HSEh1PBE/6-31G*

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
	1.856	0.846	0.001	2.039
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	136.333
(<r²>)^1/2	11.676

All results from a given calculation for C3H5Cl (1-Propene, 3-chloro-)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₃H₅Cl (1-Propene, 3-chloro-)