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	hartrees
Energy at 0K	-266.876712
Energy at 298.15K
HF Energy	-266.632838
Nuclear repulsion energy	156.742497

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.871	0.092
C2	-1.396	0.330	-0.095
C3	1.034	-0.218	0.317
O4	-1.676	-0.853	-0.069
O5	2.082	-0.278	-0.294
H6	-0.007	1.547	0.960
H7	0.295	1.476	-0.774
H8	-2.178	1.096	-0.266
H9	0.778	-0.961	1.094

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5139	1.5153	2.4131	2.4048	1.1003	1.0954	2.2239	2.2261
C2	1.5139		2.5254	1.2153	3.5366	2.1277	2.1525	1.1082	2.7942
C3	1.5153	2.5254		2.8102	1.2143	2.1482	2.1466	3.5196	1.1047
O4	2.4131	1.2153	2.8102		3.8084	3.0992	3.1310	2.0223	2.7178
O5	2.4048	3.5366	1.2143	3.8084		3.0442	2.5500	4.4765	2.0229
H6	1.1003	2.1277	2.1482	3.0992	3.0442		1.7612	2.5340	2.6314
H7	1.0954	2.1525	2.1466	3.1310	2.5500	1.7612		2.5527	3.1080
H8	2.2239	1.1082	3.5196	2.0223	4.4765	2.5340	2.5527		3.8497
H9	2.2261	2.7942	1.1047	2.7178	2.0229	2.6314	3.1080	3.8497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.929	C1	C2	H8	115.142
C1	C3	O5	123.148	C1	C3	H9	115.460
C2	C1	C3	112.961	C2	C1	H6	107.910
C2	C1	H7	110.129	C3	C1	H6	109.405
C3	C1	H7	109.566	O4	C2	H8	120.929
O5	C3	H9	121.386	H6	C1	H7	106.660

Number	Element	Mulliken
1	C	-0.480
2	C	0.282
3	C	0.312
4	O	-0.415
5	O	-0.422
6	H	0.204
7	H	0.218
8	H	0.146
9	H	0.155

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: B2PLYP/6-31G*

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

<r²>	122.742
(<r²>)^1/2	11.079

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)