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	hartrees
Energy at 0K	-117.811395
Energy at 298.15K
HF Energy	-117.124451
Nuclear repulsion energy	70.931225

Atom	x (Å)	y (Å)	z (Å)
C1	-1.136	-0.493	0.000
C2	0.000	0.478	0.000
C3	1.288	0.134	0.000
H4	1.590	-0.905	0.000
H5	2.071	0.878	0.000
H6	-0.260	1.531	0.000
H7	-0.772	-1.518	0.000
H8	-1.769	-0.352	0.877
H9	-1.769	-0.352	-0.877

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4946	2.5035	2.7569	3.4876	2.2053	1.0886	1.0903	1.0903
C2	1.4946		1.3328	2.1075	2.1090	1.0843	2.1407	2.1417	2.1417
C3	2.5035	1.3328		1.0823	1.0801	2.0849	2.6402	3.2166	3.2166
H4	2.7569	2.1075	1.0823		1.8467	3.0589	2.4396	3.5148	3.5148
H5	3.4876	2.1090	1.0801	1.8467		2.4207	3.7177	4.1260	4.1260
H6	2.2053	1.0843	2.0849	3.0589	2.4207		3.0921	2.5673	2.5673
H7	1.0886	2.1407	2.6402	2.4396	3.7177	3.0921		1.7675	1.7675
H8	1.0903	2.1417	3.2166	3.5148	4.1260	2.5673	1.7675		1.7538
H9	1.0903	2.1417	3.2166	3.5148	4.1260	2.5673	1.7675	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.506	C1	C2	H6	116.645
C2	C1	H7	110.953	C2	C1	H8	110.924
C2	C1	H9	110.924	C2	C3	H4	121.181
C2	C3	H5	121.513	C3	C2	H6	118.849
H4	C3	H5	117.306	H7	C1	H8	108.418
H7	C1	H9	108.418	H8	C1	H9	107.070

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

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: QCISD(T)=FULL/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)