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	hartrees
Energy at 0K	-192.969355
Energy at 298.15K
HF Energy	-192.037864
Nuclear repulsion energy	119.237376

Atom	x (Å)	y (Å)	z (Å)
C1	1.443	0.450	0.000
C2	0.000	0.910	0.000
C3	-0.993	-0.214	0.000
O4	-0.703	-1.378	0.000
H5	2.116	1.301	0.000
H6	1.653	-0.157	0.874
H7	1.653	-0.157	-0.874
H8	-0.224	1.533	0.867
H9	-0.224	1.533	-0.867
H10	-2.051	0.095	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5141	2.5243	2.8188	1.0855	1.0852	1.0852	2.1688	2.1688	3.5114
C2	1.5141		1.4992	2.3934	2.1520	2.1533	2.1533	1.0911	1.0911	2.2067
C3	2.5243	1.4992		1.2001	3.4584	2.7875	2.7875	2.0961	2.0961	1.1019
O4	2.8188	2.3934	1.2001		3.8892	2.7942	2.7942	3.0752	3.0752	1.9965
H5	1.0855	2.1520	3.4584	3.8892		1.7624	1.7624	2.5065	2.5065	4.3380
H6	1.0852	2.1533	2.7875	2.7942	1.7624		1.7489	2.5266	3.0684	3.8142
H7	1.0852	2.1533	2.7875	2.7942	1.7624	1.7489		3.0684	2.5266	3.8142
H8	2.1688	1.0911	2.0961	3.0752	2.5065	2.5266	3.0684		1.7335	2.4812
H9	2.1688	1.0911	2.0961	3.0752	2.5065	3.0684	2.5266	1.7335		2.4812
H10	3.5114	2.2067	1.1019	1.9965	4.3380	3.8142	3.8142	2.4812	2.4812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.798	C1	C2	H8	111.680
C1	C2	H9	111.680	C2	C1	H5	110.671
C2	C1	H6	110.786	C2	C1	H7	110.786
C2	C3	O4	124.545	C2	C3	H10	115.219
C3	C2	H8	106.983	C3	C2	H9	106.983
O4	C3	H10	120.236	H5	C1	H6	108.562
H5	C1	H7	108.562	H6	C1	H7	107.369
H8	C2	H9	105.196

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCSD=FULL/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 CH3CH2CHO (Propanal)

using model chemistry: CCSD=FULL/cc-pVQZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)