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	hartrees
Energy at 0K	-192.794665
Energy at 298.15K
HF Energy	-192.031281
Nuclear repulsion energy	118.979828

Atom	x (Å)	y (Å)	z (Å)
C1	1.448	0.448	0.000
C2	0.000	0.913	0.000
C3	-0.997	-0.214	0.000
O4	-0.705	-1.379	0.000
H5	2.123	1.300	0.000
H6	1.657	-0.160	0.876
H7	1.657	-0.160	-0.876
H8	-0.223	1.538	0.869
H9	-0.223	1.538	-0.869
H10	-2.056	0.092	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5207	2.5324	2.8234	1.0873	1.0872	1.0872	2.1760	2.1760	3.5215
C2	1.5207		1.5048	2.3978	2.1581	2.1601	2.1601	1.0929	1.0929	2.2136
C3	2.5324	1.5048		1.2002	3.4678	2.7948	2.7948	2.1029	2.1029	1.1028
O4	2.8234	2.3978	1.2002		3.8955	2.7984	2.7984	3.0809	3.0809	1.9969
H5	1.0873	2.1581	3.4678	3.8955		1.7660	1.7660	2.5134	2.5134	4.3499
H6	1.0872	2.1601	2.7948	2.7984	1.7660		1.7528	2.5336	3.0764	3.8230
H7	1.0872	2.1601	2.7948	2.7984	1.7660	1.7528		3.0764	2.5336	3.8230
H8	2.1760	1.0929	2.1029	3.0809	2.5134	2.5336	3.0764		1.7372	2.4903
H9	2.1760	1.0929	2.1029	3.0809	2.5134	3.0764	2.5336	1.7372		2.4903
H10	3.5215	2.2136	1.1028	1.9969	4.3499	3.8230	3.8230	2.4903	2.4903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.657	C1	C2	H8	111.679
C1	C2	H9	111.679	C2	C1	H5	110.587
C2	C1	H6	110.748	C2	C1	H7	110.748
C2	C3	O4	124.480	C2	C3	H10	115.323
C3	C2	H8	107.031	C3	C2	H9	107.031
O4	C3	H10	120.197	H5	C1	H6	108.613
H5	C1	H7	108.613	H6	C1	H7	107.436
H8	C2	H9	105.261

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP3/Def2TZVPP

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: MP3/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)