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	hartrees
Energy at 0K	-192.919157
Energy at 298.15K
HF Energy	-192.025845
Nuclear repulsion energy	118.816171

Atom	x (Å)	y (Å)	z (Å)
C1	1.445	0.450	0.000
C2	0.000	0.914	0.000
C3	-0.995	-0.211	0.000
O4	-0.703	-1.385	0.000
H5	2.121	1.304	0.000
H6	1.653	-0.159	0.878
H7	1.653	-0.159	-0.878
H8	-0.224	1.538	0.871
H9	-0.224	1.538	-0.871
H10	-2.056	0.099	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5178	2.5279	2.8244	1.0892	1.0889	1.0889	2.1751	2.1751	3.5188
C2	1.5178		1.5023	2.4038	2.1567	2.1579	2.1579	1.0950	1.0950	2.2121
C3	2.5279	1.5023		1.2091	3.4649	2.7903	2.7903	2.1010	2.1010	1.1056
O4	2.8244	2.4038	1.2091		3.8988	2.7967	2.7967	3.0872	3.0872	2.0080
H5	1.0892	2.1567	3.4649	3.8988		1.7694	1.7694	2.5133	2.5133	4.3478
H6	1.0889	2.1579	2.7903	2.7967	1.7694		1.7567	2.5311	3.0770	3.8205
H7	1.0889	2.1579	2.7903	2.7967	1.7694	1.7567		3.0770	2.5311	3.8205
H8	2.1751	1.0950	2.1010	3.0872	2.5133	2.5311	3.0770		1.7428	2.4874
H9	2.1751	1.0950	2.1010	3.0872	2.5133	3.0770	2.5311	1.7428		2.4874
H10	3.5188	2.2121	1.1056	2.0080	4.3478	3.8205	3.8205	2.4874	2.4874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.655	C1	C2	H8	111.686
C1	C2	H9	111.686	C2	C1	H5	110.559
C2	C1	H6	110.672	C2	C1	H7	110.672
C2	C3	O4	124.536	C2	C3	H10	115.193
C3	C2	H8	106.932	C3	C2	H9	106.932
O4	C3	H10	120.271	H5	C1	H6	108.656
H5	C1	H7	108.656	H6	C1	H7	107.536
H8	C2	H9	105.455

All results from a given calculation for CH₃CH₂CHO (Propanal)

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

using model chemistry: CCSD(T)=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)