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	hartrees
Energy at 0K	-577.181612
Energy at 298.15K
HF Energy	-577.011815
Nuclear repulsion energy	141.976842

Atom	x (Å)	y (Å)	z (Å)
C1	-1.754	-0.771	0.032
C2	-1.306	0.481	-0.059
C3	0.110	0.956	0.075
Cl4	1.353	-0.343	-0.030
H5	-1.089	-1.604	0.223
H6	-2.809	-0.991	-0.083
H7	-2.006	1.293	-0.251
H8	0.350	1.677	-0.710
H9	0.261	1.450	1.038

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3322	2.5415	3.1366	1.0833	1.0838	2.0979	3.3117	3.1623
C2	1.3322		1.5001	2.7836	2.1151	2.1035	1.0892	2.1443	2.1442
C3	2.5415	1.5001		1.8005	2.8312	3.5126	2.1679	1.0922	1.0922
Cl4	3.1366	2.7836	1.8005		2.7598	4.2120	3.7425	2.3546	2.3545
H5	1.0833	2.1151	2.8312	2.7598		1.8513	3.0754	3.7019	3.4368
H6	1.0838	2.1035	3.5126	4.2120	1.8513		2.4266	4.1821	4.0788
H7	2.0979	1.0892	2.1679	3.7425	3.0754	2.4266		2.4314	2.6130
H8	3.3117	2.1443	1.0922	2.3546	3.7019	4.1821	2.4314		1.7650
H9	3.1623	2.1442	1.0922	2.3545	3.4368	4.0788	2.6130	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.517	C1	C2	H7	119.750
C2	C1	H5	121.904	C2	C1	H6	120.733
C2	C3	Cl4	114.687	C2	C3	H8	110.635
C2	C3	H9	110.620	C3	C2	H7	112.733
Cl4	C3	H8	106.384	Cl4	C3	H9	106.374
H5	C1	H6	117.363	H8	C3	H9	107.798

Number	Element	Mulliken
1	C	-0.355
2	C	-0.100
3	C	-0.405
4	Cl	-0.095
5	H	0.159
6	H	0.171
7	H	0.190
8	H	0.218
9	H	0.218

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

using model chemistry: B2PLYP/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
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	137.211
(<r²>)^1/2	11.714

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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