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	hartrees
Energy at 0K	-577.229211
Energy at 298.15K
HF Energy	-577.229211
Nuclear repulsion energy	141.583176

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.452	0.000
C2	0.920	-0.509	0.000
C3	2.390	-0.237	0.000
Cl4	-1.708	0.137	0.000
H5	0.233	1.511	0.000
H6	0.596	-1.548	0.000
H7	2.604	0.835	0.000
H8	2.869	-0.681	0.881
H9	2.869	-0.681	-0.881

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3301	2.4870	1.7362	1.0852	2.0870	2.6321	3.2073	3.2073
C2	1.3301		1.4946	2.7058	2.1340	1.0884	2.1547	2.1453	2.1453
C3	2.4870	1.4946		4.1142	2.7763	2.2213	1.0936	1.0962	1.0962
Cl4	1.7362	2.7058	4.1142		2.3782	2.8547	4.3677	4.7314	4.7314
H5	1.0852	2.1340	2.7763	2.3782		3.0812	2.4652	3.5392	3.5392
H6	2.0870	1.0884	2.2213	2.8547	3.0812		3.1162	2.5867	2.5867
H7	2.6321	2.1547	1.0936	4.3677	2.4652	3.1162		1.7729	1.7729
H8	3.2073	2.1453	1.0962	4.7314	3.5392	2.5867	1.7729		1.7613
H9	3.2073	2.1453	1.0962	4.7314	3.5392	2.5867	1.7729	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.284	C1	C2	H6	118.953
C2	C1	Cl4	123.323	C2	C1	H5	123.822
C2	C3	H7	111.779	C2	C3	H8	110.863
C2	C3	H9	110.863	C3	C2	H6	117.763
Cl4	C1	H5	112.854	H7	C3	H8	108.120
H7	C3	H9	108.120	H8	C3	H9	106.909

Number	Element	Mulliken
1	C	-0.444
2	C	0.259
3	C	-0.809
4	Cl	0.090
5	H	0.194
6	H	0.174
7	H	0.172
8	H	0.182
9	H	0.182

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

using model chemistry: HSEh1PBE/6-31+G**

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
	2.097	0.008	0.000	2.097
CHELPG
AIM
ESP

	x	y	z
x	10.165	-1.048	0.000
y	-1.048	6.369	0.000
z	0.000	0.000	4.894

<r²>	143.532
(<r²>)^1/2	11.981

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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