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	hartrees
Energy at 0K	-266.406411
Energy at 298.15K
HF Energy	-265.639313
Nuclear repulsion energy	157.493930

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.862	0.098
C2	-1.398	0.333	-0.093
C3	1.034	-0.236	0.302
O4	-1.685	-0.841	-0.070
O5	2.092	-0.263	-0.282
H6	0.007	1.520	0.974
H7	0.298	1.474	-0.756
H8	-2.167	1.107	-0.262
H9	0.749	-1.020	1.019

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5146	1.5160	2.4071	2.3983	1.0951	1.0903	2.2181	2.2218
C2	1.5146		2.5288	1.2087	3.5455	2.1262	2.1494	1.1036	2.7706
C3	1.5160	2.5288		2.8101	1.2082	2.1421	2.1405	3.5163	1.1004
O4	2.4071	1.2087	2.8101		3.8263	3.0864	3.1244	2.0156	2.6725
O5	2.3983	3.5455	1.2082	3.8263		3.0170	2.5413	4.4734	2.0169
H6	1.0951	2.1262	2.1421	3.0864	3.0170		1.7548	2.5344	2.6459
H7	1.0903	2.1494	2.1405	3.1244	2.5413	1.7548		2.5408	3.0938
H8	2.2181	1.1036	3.5163	2.0156	4.4734	2.5344	2.5408		3.8293
H9	2.2218	2.7706	1.1004	2.6725	2.0169	2.6459	3.0938	3.8293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.846	C1	C2	H8	114.910
C1	C3	O5	122.972	C1	C3	H9	115.327
C2	C1	C3	113.110	C2	C1	H6	108.044
C2	C1	H7	110.137	C3	C1	H6	109.179
C3	C1	H7	109.342	O4	C2	H8	121.244
O5	C3	H9	121.700	H6	C1	H7	106.824

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP3/6-31+G**

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 C3H4O2 (propanedial)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)