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	hartrees
Energy at 0K	-266.961917
Energy at 298.15K
HF Energy	-266.961917
Nuclear repulsion energy	157.564070

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.835	0.114
C2	-1.390	0.336	-0.100
C3	1.039	-0.255	0.279
O4	-1.713	-0.819	-0.068
O5	2.101	-0.245	-0.277
H6	0.001	1.447	1.028
H7	0.304	1.507	-0.698
H8	-2.139	1.131	-0.295
H9	0.755	-1.074	0.965

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5045	1.5054	2.3971	2.3828	1.0993	1.0931	2.2106	2.2178
C2	1.5045		2.5281	1.1995	3.5434	2.1065	2.1438	1.1096	2.7791
C3	1.5054	2.5281		2.8298	1.1992	2.1292	2.1444	3.5139	1.1055
O4	2.3971	1.1995	2.8298		3.8622	3.0442	3.1415	2.0088	2.6873
O5	2.3828	3.5434	1.1992	3.8622		2.9960	2.5448	4.4575	2.0107
H6	1.0993	2.1065	2.1292	3.0442	2.9960		1.7525	2.5347	2.6323
H7	1.0931	2.1438	2.1444	3.1415	2.5448	1.7525		2.5036	3.1033
H8	2.2106	1.1096	3.5139	2.0088	4.4575	2.5347	2.5036		3.8504
H9	2.2178	2.7791	1.1055	2.6873	2.0107	2.6323	3.1033	3.8504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.492	C1	C2	H8	114.640
C1	C3	O5	123.126	C1	C3	H9	115.447
C2	C1	C3	114.263	C2	C1	H6	106.966
C2	C1	H7	110.229	C3	C1	H6	108.655
C3	C1	H7	110.213	O4	C2	H8	120.868
O5	C3	H9	121.423	H6	C1	H7	106.133

Number	Element	Mulliken
1	C	-0.164
2	C	0.120
3	C	0.151
4	O	-0.238
5	O	-0.239
6	H	0.115
7	H	0.118
8	H	0.072
9	H	0.065

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: HSEh1PBE/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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	x	y	z	Total
	-1.309	2.670	1.092	3.167
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>	123.082
(<r²>)^1/2	11.094

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)