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	hartrees
Energy at 0K	-266.880292
Energy at 298.15K
HF Energy	-266.880292
Nuclear repulsion energy	156.792286

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.824	0.115
C2	-1.398	0.350	-0.092
C3	1.035	-0.283	0.249
O4	-1.740	-0.809	-0.069
O5	2.133	-0.226	-0.252
H6	0.028	1.420	1.042
H7	0.311	1.512	-0.687
H8	-2.141	1.156	-0.271
H9	0.725	-1.156	0.853

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5074	1.5090	2.4061	2.3899	1.1024	1.0965	2.2181	2.2277
C2	1.5074		2.5371	1.2082	3.5816	2.1131	2.1507	1.1106	2.7685
C3	1.5090	2.5371		2.8425	1.2082	2.1315	2.1495	3.5253	1.1062
O4	2.4061	1.2082	2.8425		3.9212	3.0542	3.1581	2.0150	2.6541
O5	2.3899	3.5816	1.2082	3.9212		2.9692	2.5553	4.4921	2.0175
H6	1.1024	2.1131	2.1315	3.0542	2.9692		1.7545	2.5494	2.6749
H7	1.0965	2.1507	2.1495	3.1581	2.5553	1.7545		2.5124	3.1077
H8	2.2181	1.1106	3.5253	2.0150	4.4921	2.5494	2.5124		3.8493
H9	2.2277	2.7685	1.1062	2.6541	2.0175	2.6749	3.1077	3.8493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.387	C1	C2	H8	114.984
C1	C3	O5	122.785	C1	C3	H9	115.959
C2	C1	C3	114.510	C2	C1	H6	107.100
C2	C1	H7	110.372	C3	C1	H6	108.407
C3	C1	H7	110.163	O4	C2	H8	120.629
O5	C3	H9	121.249	H6	C1	H7	105.862

Number	Element	Mulliken
1	C	-0.332
2	C	0.144
3	C	0.157
4	O	-0.345
5	O	-0.364
6	H	0.219
7	H	0.224
8	H	0.139
9	H	0.159

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: HSEh1PBE/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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	x	y	z	Total
	-1.448	2.769	1.115	3.317
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>	124.998
(<r²>)^1/2	11.180

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)