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

	hartrees
Energy at 0K	-190.399399
Energy at 298.15K
HF Energy	-189.605274
Nuclear repulsion energy	88.347534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3120	2986
2	A₁	2300	2201
3	A₁	1762	1686
4	A₁	1499	1434
5	A₁	912	873
6	B₁	1019	975
7	B₁	625	598
8	B₁	212	203
9	B₂	3176	3039
10	B₂	1073	1027
11	B₂	438	419
12	B₂	189i	181i

Atom	y (Å)	z (Å)
C1	0.000	-1.877
C2	0.000	-0.557
C3	0.000	0.719
O4	0.000	1.897
H5	0.921	-2.446
H6	-0.921	-2.446

	C1	C2	C3	O4	H5	H6
C1		1.3198	2.5961	3.7740	1.0829	1.0829
C2	1.3198		1.2763	2.4543	2.1016	2.1016
C3	2.5961	1.2763		1.1779	3.2966	3.2966
O4	3.7740	2.4543	1.1779		4.4398	4.4398
H5	1.0829	2.1016	3.2966	4.4398		1.8425
H6	1.0829	2.1016	3.2966	4.4398	1.8425

All results from a given calculation for C₃H₂O (Propadienal)

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

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	121.708
C2	C1	H6	121.708	C2	C3	O4	180.000
H5	C1	H6	116.584

	hartrees
Energy at 0K	-190.401373
Energy at 298.15K
HF Energy	-189.604735
Nuclear repulsion energy	88.629701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3195	3057
2	A'	3132	2997
3	A'	2198	2103
4	A'	1733	1659
5	A'	1501	1437
6	A'	1086	1040
7	A'	940	899
8	A'	503	482
9	A'	180	172
10	A"	1037	993
11	A"	705	675
12	A"	277	265

Atom	x (Å)	y (Å)
C1	1.035	-1.496
C2	0.000	-0.661
C3	-0.350	0.595
O4	-0.882	1.637
H5	2.061	-1.153
H6	0.882	-2.566

	C1	C2	C3	O4	H5	H6
C1		1.3293	2.5071	3.6723	1.0826	1.0810
C2	1.3293		1.3035	2.4614	2.1190	2.0989
C3	2.5071	1.3035		1.1703	2.9773	3.3918
O4	3.6723	2.4614	1.1703		4.0548	4.5577
H5	1.0826	2.1190	2.9773	4.0548		1.8410
H6	1.0810	2.0989	3.3918	4.5577	1.8410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	144.449	C2	C1	H5	122.614
C2	C1	H6	120.763	C2	C3	O4	168.510
H5	C1	H6	116.623

All results from a given calculation for C3H2O (Propadienal)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)