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	hartrees
Energy at 0K	-576.798320
Energy at 298.15K
HF Energy	-576.054732
Nuclear repulsion energy	141.627149

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.467	0.000
C2	0.921	-0.494	0.000
C3	2.399	-0.222	0.000
Cl4	-1.714	0.116	0.000
H5	0.242	1.520	0.000
H6	0.595	-1.528	0.000
H7	2.609	0.847	0.000
H8	2.881	-0.661	0.877
H9	2.881	-0.661	-0.877

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3314	2.4964	1.7492	1.0802	2.0818	2.6367	3.2161	3.2161
C2	1.3314		1.5029	2.7045	2.1255	1.0838	2.1562	2.1539	2.1539
C3	2.4964	1.5029		4.1268	2.7729	2.2269	1.0901	1.0926	1.0926
Cl4	1.7492	2.7045	4.1268		2.4073	2.8341	4.3841	4.7420	4.7420
H5	1.0802	2.1255	2.7729	2.4073		3.0681	2.4608	3.5342	3.5342
H6	2.0818	1.0838	2.2269	2.8341	3.0681		3.1141	2.5977	2.5977
H7	2.6367	2.1562	1.0901	4.3841	2.4608	3.1141		1.7657	1.7657
H8	3.2161	2.1539	1.0926	4.7420	3.5342	2.5977	1.7657		1.7541
H9	3.2161	2.1539	1.0926	4.7420	3.5342	2.5977	1.7657	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.355	C1	C2	H6	118.714
C2	C1	Cl4	122.198	C2	C1	H5	123.276
C2	C3	H7	111.519	C2	C3	H8	111.188
C2	C3	H9	111.188	C3	C2	H6	117.930
Cl4	C1	H5	114.526	H7	C3	H8	107.983
H7	C3	H9	107.983	H8	C3	H9	106.779

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

using model chemistry: QCISD/aug-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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All results from a given calculation for C3H5Cl (1-chloro-1-propene(E))

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

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