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	hartrees
Energy at 0K	-265.728225
Energy at 298.15K
HF Energy	-265.728225
Nuclear repulsion energy	158.704192

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.850	0.097
C2	-1.392	0.320	-0.090
C3	1.043	-0.233	0.299
O4	-1.680	-0.826	-0.070
O5	2.069	-0.260	-0.286
H6	0.003	1.498	0.973
H7	0.282	1.466	-0.753
H8	-2.158	1.085	-0.252
H9	0.800	-0.991	1.044

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5092	1.5111	2.3849	2.3715	1.0895	1.0843	2.2070	2.2172
C2	1.5092		2.5275	1.1815	3.5152	2.1124	2.1344	1.0946	2.7953
C3	1.5111	2.5275		2.8117	1.1813	2.1283	2.1382	3.5055	1.0913
O4	2.3849	1.1815	2.8117		3.7983	3.0524	3.0935	1.9780	2.7243
O5	2.3715	3.5152	1.1813	3.7983		2.9903	2.5282	4.4361	1.9789
H6	1.0895	2.1124	2.1283	3.0524	2.9903		1.7479	2.5181	2.6147
H7	1.0843	2.1344	2.1382	3.0935	2.5282	1.7479		2.5195	3.0885
H8	2.2070	1.0946	3.5055	1.9780	4.4361	2.5181	2.5195		3.8400
H9	2.2172	2.7953	1.0913	2.7243	1.9789	2.6147	3.0885	3.8400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.380	C1	C2	H8	114.975
C1	C3	O5	123.015	C1	C3	H9	115.925
C2	C1	C3	113.615	C2	C1	H6	107.656
C2	C1	H7	109.680	C3	C1	H6	108.764
C3	C1	H7	109.848	O4	C2	H8	120.645
O5	C3	H9	121.045	H6	C1	H7	107.043

Number	Element	Mulliken
1	C	-0.100
2	C	0.215
3	C	0.231
4	O	-0.366
5	O	-0.361
6	H	0.117
7	H	0.132
8	H	0.066
9	H	0.066

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: HF/TZVP

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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	x	y	z	Total
	-1.649	3.158	1.339	3.806
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	121.847
(<r²>)^1/2	11.038

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)