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	hartrees
Energy at 0K	-266.862431
Energy at 298.15K
Nuclear repulsion energy	156.607118

Atom	x (Å)	y (Å)	z (Å)
C1	0.025	0.773	0.231
C2	-1.361	0.364	-0.213
C3	1.031	-0.355	0.100
O4	-1.837	-0.716	0.039
O5	2.186	-0.175	-0.193
H6	-0.044	1.016	1.303
H7	0.390	1.665	-0.284
H8	-1.931	1.120	-0.792
H9	0.623	-1.365	0.298

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5109	1.5171	2.3914	2.3977	1.1017	1.0935	2.2342	2.2212
C2	1.5109		2.5168	1.2072	3.5872	2.1110	2.1827	1.1102	2.6807
C3	1.5171	2.5168		2.8909	1.2045	2.1176	2.1537	3.4269	1.1077
O4	2.3914	1.2072	2.8909		4.0650	2.7951	3.2766	2.0180	2.5566
O5	2.3977	3.5872	1.2045	4.0650		2.9377	2.5729	4.3572	2.0246
H6	1.1017	2.1110	2.1176	2.7951	2.9377		1.7694	2.8216	2.6694
H7	1.0935	2.1827	2.1537	3.2766	2.5729	1.7694		2.4380	3.0947
H8	2.2342	1.1102	3.4269	2.0180	4.3572	2.8216	2.4380		3.7266
H9	2.2212	2.6807	1.1077	2.5566	2.0246	2.6694	3.0947	3.7266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.840	C1	C2	H8	116.109
C1	C3	O5	123.111	C1	C3	H9	114.708
C2	C1	C3	112.439	C2	C1	H6	106.754
C2	C1	H7	112.897	C3	C1	H6	106.849
C3	C1	H7	110.114	O4	C2	H8	121.051
O5	C3	H9	122.180	H6	C1	H7	107.418

Number	Element	Mulliken
1	C	-0.503
2	C	0.223
3	C	0.249
4	O	-0.374
5	O	-0.375
6	H	0.242
7	H	0.215
8	H	0.154
9	H	0.169

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: HSEh1PBE/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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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
	-1.126	2.064	0.434	2.391
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>	126.083
(<r²>)^1/2	11.229

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)