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	hartrees
Energy at 0K	-192.789541
Energy at 298.15K
HF Energy	-192.024160
Nuclear repulsion energy	118.981575

Atom	x (Å)	y (Å)	z (Å)
C1	1.447	0.446	0.000
C2	0.000	0.914	0.000
C3	-0.997	-0.214	0.000
O4	-0.705	-1.378	0.000
H5	2.125	1.296	0.000
H6	1.654	-0.163	0.876
H7	1.654	-0.163	-0.876
H8	-0.222	1.540	0.868
H9	-0.222	1.540	-0.868
H10	-2.056	0.094	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5207	2.5311	2.8209	1.0874	1.0873	1.0873	2.1759	2.1759	3.5204
C2	1.5207		1.5050	2.3981	2.1594	2.1600	2.1600	1.0930	1.0930	2.2134
C3	2.5311	1.5050		1.2006	3.4679	2.7925	2.7925	2.1043	2.1043	1.1029
O4	2.8209	2.3981	1.2006		3.8935	2.7943	2.7943	3.0822	3.0822	1.9981
H5	1.0874	2.1594	3.4679	3.8935		1.7661	1.7661	2.5147	2.5147	4.3506
H6	1.0873	2.1600	2.7925	2.7943	1.7661		1.7522	2.5339	3.0764	3.8209
H7	1.0873	2.1600	2.7925	2.7943	1.7661	1.7522		3.0764	2.5339	3.8209
H8	2.1759	1.0930	2.1043	3.0822	2.5147	2.5339	3.0764		1.7368	2.4914
H9	2.1759	1.0930	2.1043	3.0822	2.5147	3.0764	2.5339	1.7368		2.4914
H10	3.5204	2.2134	1.1029	1.9981	4.3506	3.8209	3.8209	2.4914	2.4914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.552	C1	C2	H8	111.673
C1	C2	H9	111.673	C2	C1	H5	110.689
C2	C1	H6	110.737	C2	C1	H7	110.737
C2	C3	O4	124.449	C2	C3	H10	115.284
C3	C2	H8	107.115	C3	C2	H9	107.115
O4	C3	H10	120.267	H5	C1	H6	108.605
H5	C1	H7	108.605	H6	C1	H7	107.367
H8	C2	H9	105.222

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP3/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: MP3/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)