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	hartrees
Energy at 0K	-192.783156
Energy at 298.15K
HF Energy	-192.021538
Nuclear repulsion energy	118.838701

Atom	x (Å)	y (Å)	z (Å)
C1	1.449	0.449	0.000
C2	0.000	0.914	0.000
C3	-0.997	-0.215	0.000
O4	-0.706	-1.380	0.000
H5	2.125	1.303	0.000
H6	1.659	-0.160	0.878
H7	1.659	-0.160	-0.878
H8	-0.223	1.540	0.870
H9	-0.223	1.540	-0.870
H10	-2.060	0.092	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5215	2.5344	2.8259	1.0894	1.0892	1.0892	2.1781	2.1781	3.5268
C2	1.5215		1.5064	2.4002	2.1601	2.1630	2.1630	1.0953	1.0953	2.2181
C3	2.5344	1.5064		1.2013	3.4716	2.7987	2.7987	2.1066	2.1066	1.1060
O4	2.8259	2.4002	1.2013		3.9000	2.8023	2.8023	3.0854	3.0854	2.0002
H5	1.0894	2.1601	3.4716	3.9000		1.7686	1.7686	2.5155	2.5155	4.3566
H6	1.0892	2.1630	2.7987	2.8023	1.7686		1.7562	2.5370	3.0812	3.8300
H7	1.0892	2.1630	2.7987	2.8023	1.7686	1.7562		3.0812	2.5370	3.8300
H8	2.1781	1.0953	2.1066	3.0854	2.5155	2.5370	3.0812		1.7408	2.4960
H9	2.1781	1.0953	2.1066	3.0854	2.5155	3.0812	2.5370	1.7408		2.4960
H10	3.5268	2.2181	1.1060	2.0002	4.3566	3.8300	3.8300	2.4960	2.4960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.655	C1	C2	H8	111.652
C1	C2	H9	111.652	C2	C1	H5	110.564
C2	C1	H6	110.811	C2	C1	H7	110.811
C2	C3	O4	124.483	C2	C3	H10	115.372
C3	C2	H8	107.070	C3	C2	H9	107.070
O4	C3	H10	120.145	H5	C1	H6	108.550
H5	C1	H7	108.550	H6	C1	H7	107.454
H8	C2	H9	105.242

All results from a given calculation for CH₃CH₂CHO (Propanal)

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

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)