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	hartrees
Energy at 0K	-577.217706
Energy at 298.15K
Nuclear repulsion energy	141.637387

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.451	0.000
C2	0.919	-0.508	0.000
C3	2.388	-0.235	0.000
Cl4	-1.707	0.136	0.000
H5	0.234	1.510	0.000
H6	0.599	-1.549	0.000
H7	2.601	0.839	0.000
H8	2.870	-0.677	0.881
H9	2.870	-0.677	-0.881

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3286	2.4846	1.7358	1.0851	2.0870	2.6295	3.2067	3.2067
C2	1.3286		1.4943	2.7040	2.1322	1.0884	2.1547	2.1467	2.1467
C3	2.4846	1.4943		4.1119	2.7727	2.2202	1.0943	1.0971	1.0971
Cl4	1.7358	2.7040	4.1119		2.3781	2.8551	4.3647	4.7309	4.7309
H5	1.0851	2.1322	2.7727	2.3781		3.0807	2.4606	3.5369	3.5369
H6	2.0870	1.0884	2.2202	2.8551	3.0807		3.1158	2.5872	2.5872
H7	2.6295	2.1547	1.0943	4.3647	2.4606	3.1158		1.7737	1.7737
H8	3.2067	2.1467	1.0971	4.7309	3.5369	2.5872	1.7737		1.7619
H9	3.2067	2.1467	1.0971	4.7309	3.5369	2.5872	1.7737	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.218	C1	C2	H6	119.082
C2	C1	Cl4	123.322	C2	C1	H5	123.789
C2	C3	H7	111.761	C2	C3	H8	110.947
C2	C3	H9	110.947	C3	C2	H6	117.700
Cl4	C1	H5	112.889	H7	C3	H8	108.076
H7	C3	H9	108.076	H8	C3	H9	106.842

Number	Element	Mulliken
1	C	-0.307
2	C	-0.074
3	C	-0.563
4	Cl	-0.018
5	H	0.209
6	H	0.186
7	H	0.184
8	H	0.192
9	H	0.192

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

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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	x	y	z	Total
	2.053	0.015	0.000	2.053
CHELPG
AIM
ESP

	x	y	z
x	9.392	-0.936	0.000
y	-0.936	5.599	0.000
z	0.000	0.000	3.526

<r²>	143.067
(<r²>)^1/2	11.961

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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