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	hartrees
Energy at 0K	-577.298123
Energy at 298.15K
HF Energy	-577.298123
Nuclear repulsion energy	142.136684

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.451	0.000
C2	0.916	-0.503	0.000
C3	2.381	-0.232	0.000
Cl4	-1.701	0.132	0.000
H5	0.231	1.507	0.000
H6	0.593	-1.539	0.000
H7	2.594	0.837	0.000
H8	2.859	-0.676	0.878
H9	2.859	-0.676	-0.878

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3220	2.4771	1.7306	1.0818	2.0755	2.6229	3.1959	3.1959
C2	1.3220		1.4899	2.6930	2.1234	1.0851	2.1474	2.1393	2.1393
C3	2.4771	1.4899		4.0985	2.7655	2.2146	1.0904	1.0933	1.0933
Cl4	1.7306	2.6930	4.0985		2.3716	2.8379	4.3528	4.7138	4.7138
H5	1.0818	2.1234	2.7655	2.3716		3.0672	2.4562	3.5273	3.5273
H6	2.0755	1.0851	2.2146	2.8379	3.0672		3.1064	2.5792	2.5792
H7	2.6229	2.1474	1.0904	4.3528	2.4562	3.1064		1.7687	1.7687
H8	3.1959	2.1393	1.0933	4.7138	3.5273	2.5792	1.7687		1.7553
H9	3.1959	2.1393	1.0933	4.7138	3.5273	2.5792	1.7687	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.402	C1	C2	H6	118.811
C2	C1	Cl4	123.263	C2	C1	H5	123.798
C2	C3	H7	111.729	C2	C3	H8	110.888
C2	C3	H9	110.888	C3	C2	H6	117.788
Cl4	C1	H5	112.939	H7	C3	H8	108.183
H7	C3	H9	108.183	H8	C3	H9	106.783

Number	Element	Mulliken
1	C	-0.096
2	C	-0.104
3	C	-0.259
4	Cl	-0.109
5	H	0.131
6	H	0.130
7	H	0.095
8	H	0.106
9	H	0.106

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

using model chemistry: HSEh1PBE/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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	x	y	z	Total
	1.970	0.026	0.000	1.970
CHELPG
AIM
ESP

	x	y	z
x	10.494	-0.922	0.000
y	-0.922	6.457	0.000
z	0.000	0.000	4.739

<r²>	142.395
(<r²>)^1/2	11.933

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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