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	hartrees
Energy at 0K	-577.567261
Energy at 298.15K
HF Energy	-577.567261
Nuclear repulsion energy	141.679786

Atom	x (Å)	y (Å)	z (Å)
C1	-1.757	-0.773	0.032
C2	-1.313	0.472	-0.058
C3	0.094	0.958	0.075
Cl4	1.364	-0.338	-0.030
H5	-1.090	-1.604	0.223
H6	-2.809	-0.995	-0.086
H7	-2.016	1.280	-0.253
H8	0.332	1.675	-0.711
H9	0.245	1.449	1.036

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3249	2.5347	3.1516	1.0822	1.0823	2.0893	3.3028	3.1552
C2	1.3249		1.4948	2.7974	2.1066	2.0959	1.0885	2.1401	2.1403
C3	2.5347	1.4948		1.8178	2.8259	3.5032	2.1593	1.0901	1.0901
Cl4	3.1516	2.7974	1.8178		2.7724	4.2254	3.7541	2.3629	2.3627
H5	1.0822	2.1066	2.8259	2.7724		1.8501	3.0662	3.6937	3.4299
H6	1.0823	2.0959	3.5032	4.2254	1.8501		2.4160	4.1702	4.0702
H7	2.0893	1.0885	2.1593	3.7541	3.0662	2.4160		2.4244	2.6081
H8	3.3028	2.1401	1.0901	2.3629	3.6937	4.1702	2.4244		1.7639
H9	3.1552	2.1403	1.0901	2.3627	3.4299	4.0702	2.6081	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.931	C1	C2	H7	119.606
C2	C1	H5	121.799	C2	C1	H6	120.743
C2	C3	Cl4	114.887	C2	C3	H8	110.807
C2	C3	H9	110.823	C3	C2	H7	112.463
Cl4	C3	H8	105.973	Cl4	C3	H9	105.961
H5	C1	H6	117.458	H8	C3	H9	108.012

Number	Element	Mulliken
1	C	-0.269
2	C	-0.131
3	C	-0.194
4	Cl	-0.147
5	H	0.121
6	H	0.125
7	H	0.162
8	H	0.167
9	H	0.167

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

using model chemistry: B3LYP/TZVP

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
	1.821	0.892	0.003	2.028
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>	138.116
(<r²>)^1/2	11.752

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

using model chemistry: B3LYP/TZVP

States and conformations

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