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	hartrees
Energy at 0K	-117.723967
Energy at 298.15K
HF Energy	-117.117705
Nuclear repulsion energy	71.061200

Atom	x (Å)	y (Å)	z (Å)
C1	-1.133	-0.497	0.000
C2	0.000	0.475	0.000
C3	1.285	0.142	0.000
H4	1.593	-0.894	0.000
H5	2.061	0.890	0.000
H6	-0.263	1.524	0.000
H7	-0.767	-1.522	0.000
H8	-1.766	-0.359	0.877
H9	-1.766	-0.359	-0.877

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4933	2.5008	2.7550	3.4822	2.2008	1.0884	1.0900	1.0900
C2	1.4933		1.3273	2.1004	2.1019	1.0815	2.1396	2.1408	2.1408
C3	2.5008	1.3273		1.0801	1.0783	2.0755	2.6413	3.2131	3.2131
H4	2.7550	2.1004	1.0801		1.8442	3.0483	2.4423	3.5122	3.5122
H5	3.4822	2.1019	1.0783	1.8442		2.4086	3.7168	4.1195	4.1195
H6	2.2008	1.0815	2.0755	3.0483	2.4086		3.0877	2.5640	2.5640
H7	1.0884	2.1396	2.6413	2.4423	3.7168	3.0877		1.7660	1.7660
H8	1.0900	2.1408	3.2131	3.5122	4.1195	2.5640	1.7660		1.7541
H9	1.0900	2.1408	3.2131	3.5122	4.1195	2.5640	1.7660	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.801	C1	C2	H6	116.551
C2	C1	H7	110.968	C2	C1	H8	110.969
C2	C1	H9	110.969	C2	C3	H4	121.160
C2	C3	H5	121.453	C3	C2	H6	118.648
H4	C3	H5	117.387	H7	C1	H8	108.326
H7	C1	H9	108.326	H8	C1	H9	107.146

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: CCSD=FULL/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 CH2CHCH3 (Propene)

using model chemistry: CCSD=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)