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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	CS (bent)	¹A^'

	hartrees
Energy at 0K	-190.520632
Energy at 298.15K
HF Energy	-189.619280
Nuclear repulsion energy	88.429147

Atom	y (Å)	z (Å)
C1	0.000	-1.875
C2	0.000	-0.556
C3	0.000	0.720
O4	0.000	1.895
H5	0.923	-2.445
H6	-0.923	-2.445

	C1	C2	C3	O4	H5	H6
C1		1.3192	2.5947	3.7701	1.0844	1.0844
C2	1.3192		1.2755	2.4509	2.1022	2.1022
C3	2.5947	1.2755		1.1754	3.2962	3.2962
O4	3.7701	2.4509	1.1754		4.4368	4.4368
H5	1.0844	2.1022	3.2962	4.4368		1.8453
H6	1.0844	2.1022	3.2962	4.4368	1.8453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	121.696
C2	C1	H6	121.696	C2	C3	O4	180.000
H5	C1	H6	116.609

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

	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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	hartrees
Energy at 0K	-190.516999
Energy at 298.15K
HF Energy	-189.619020
Nuclear repulsion energy	89.180795

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)