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	hartrees
Energy at 0K	-192.676427
Energy at 298.15K
HF Energy	-192.022278
Nuclear repulsion energy	119.467092

Atom	x (Å)	y (Å)	z (Å)
C1	1.444	0.451	0.000
C2	0.000	0.908	0.000
C3	-0.992	-0.217	0.000
O4	-0.705	-1.374	0.000
H5	2.113	1.302	0.000
H6	1.657	-0.153	0.873
H7	1.657	-0.153	-0.873
H8	-0.225	1.529	0.865
H9	-0.225	1.529	-0.865
H10	-2.047	0.091	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5148	2.5259	2.8195	1.0827	1.0822	1.0822	2.1670	2.1670	3.5095
C2	1.5148		1.4997	2.3883	2.1492	2.1522	2.1522	1.0883	1.0883	2.2037
C3	2.5259	1.4997		1.1918	3.4564	2.7894	2.7894	2.0939	2.0939	1.0991
O4	2.8195	2.3883	1.1918		3.8864	2.7986	2.7986	3.0667	3.0667	1.9865
H5	1.0827	2.1492	3.4564	3.8864		1.7572	1.7572	2.5025	2.5025	4.3322
H6	1.0822	2.1522	2.7894	2.7986	1.7572		1.7452	2.5237	3.0640	3.8129
H7	1.0822	2.1522	2.7894	2.7986	1.7572	1.7452		3.0640	2.5237	3.8129
H8	2.1670	1.0883	2.0939	3.0667	2.5025	2.5237	3.0640		1.7301	2.4769
H9	2.1670	1.0883	2.0939	3.0667	2.5025	3.0640	2.5237	1.7301		2.4769
H10	3.5095	2.2037	1.0991	1.9865	4.3322	3.8129	3.8129	2.4769	2.4769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.838	C1	C2	H8	111.657
C1	C2	H9	111.657	C2	C1	H5	110.558
C2	C1	H6	110.837	C2	C1	H7	110.837
C2	C3	O4	124.689	C2	C3	H10	115.114
C3	C2	H8	106.942	C3	C2	H9	106.942
O4	C3	H10	120.197	H5	C1	H6	108.516
H5	C1	H7	108.516	H6	C1	H7	107.474
H8	C2	H9	105.286

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CISD/6-311+G(3df,2p)

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: CISD/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)