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	hartrees
Energy at 0K	-574.375281
Energy at 298.15K
HF Energy	-574.375281
Nuclear repulsion energy	139.477603

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.481	0.000
C2	0.976	-0.408	0.000
C3	2.429	-0.024	0.000
Cl4	-1.747	-0.034	0.000
H5	0.108	1.557	0.000
H6	0.736	-1.468	0.000
H7	2.555	1.063	0.000
H8	2.933	-0.433	0.885
H9	2.933	-0.433	-0.885

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3206	2.4812	1.8212	1.0806	2.0840	2.6208	3.1968	3.1968
C2	1.3206		1.5030	2.7483	2.1480	1.0869	2.1585	2.1477	2.1477
C3	2.4812	1.5030		4.1758	2.8082	2.2252	1.0944	1.0972	1.0972
Cl4	1.8212	2.7483	4.1758		2.4435	2.8672	4.4399	4.7790	4.7790
H5	1.0806	2.1480	2.8082	2.4435		3.0894	2.4967	3.5663	3.5663
H6	2.0840	1.0869	2.2252	2.8672	3.0894		3.1172	2.5848	2.5848
H7	2.6208	2.1585	1.0944	4.4399	2.4967	3.1172		1.7783	1.7783
H8	3.1968	2.1477	1.0972	4.7790	3.5663	2.5848	1.7783		1.7702
H9	3.1968	2.1477	1.0972	4.7790	3.5663	2.5848	1.7783	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.846	C1	C2	H6	119.596
C2	C1	Cl4	121.205	C2	C1	H5	126.610
C2	C3	H7	111.434	C2	C3	H8	110.403
C2	C3	H9	110.403	C3	C2	H6	117.558
Cl4	C1	H5	112.185	H7	C3	H8	108.468
H7	C3	H9	108.468	H8	C3	H9	107.551

All results from a given calculation for C₃H₅Cl (1-chloro-1-propene(E))

using model chemistry: HSEh1PBE/3-21G

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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All results from a given calculation for C3H5Cl (1-chloro-1-propene(E))

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₃H₅Cl (1-chloro-1-propene(E))