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	hartrees
Energy at 0K	-267.245820
Energy at 298.15K	-267.239160
Nuclear repulsion energy	156.439227

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	0.737	0.314
C2	-1.057	-0.364	0.129
C3	1.312	0.343	-0.286
O4	-2.181	-0.162	-0.242
O5	1.915	-0.642	0.051
H6	0.129	0.845	1.393
H7	-0.405	1.672	-0.090
H8	-0.692	-1.380	0.368
H9	1.702	1.007	-1.081

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5224	1.5151	2.4031	2.3929	1.0955	1.0880	2.2210	2.2341
C2	1.5224		2.5071	1.1999	2.9864	2.1136	2.1494	1.1053	3.3105
C3	1.5151	2.5071		3.5289	1.2033	2.1144	2.1804	2.7224	1.1069
O4	2.4031	1.1999	3.5289		4.1339	3.0039	2.5573	2.0171	4.1407
O5	2.3929	2.9864	1.2033	4.1339		2.6838	3.2804	2.7281	2.0117
H6	1.0955	2.1136	2.1144	3.0039	2.6838		1.7805	2.5836	2.9359
H7	1.0880	2.1494	2.1804	2.5573	3.2804	1.7805		3.0995	2.4216
H8	2.2210	1.1053	2.7224	2.0171	2.7281	2.5836	3.0995		3.6783
H9	2.2341	3.3105	1.1069	4.1407	2.0117	2.9359	2.4216	3.6783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.509	C1	C2	H8	114.454
C1	C3	O5	122.937	C1	C3	H9	116.000
C2	C1	C3	111.249	C2	C1	H6	106.540
C2	C1	H7	109.729	C3	C1	H6	107.078
C3	C1	H7	112.744	O4	C2	H8	122.037
O5	C3	H9	121.050	H6	C1	H7	109.262

Number	Element	Mulliken
1	C	-0.158
2	C	0.143
3	C	0.127
4	O	-0.236
5	O	-0.252
6	H	0.125
7	H	0.107
8	H	0.073
9	H	0.071

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: B3LYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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	x	y	z	Total
	0.851	1.804	0.406	2.036
CHELPG
AIM
ESP

	x	y	z
x	7.512	-0.175	0.045
y	-0.175	5.887	-0.491
z	0.045	-0.491	4.648

<r²>	127.380
(<r²>)^1/2	11.286

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)