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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	-190.343072
Energy at 298.15K
HF Energy	-189.612007
Nuclear repulsion energy	88.051260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3100	3100
2	A₁	2275	2275
3	A₁	1751	1751
4	A₁	1492	1492
5	A₁	905	905
6	B₁	992	992
7	B₁	621	621
8	B₁	209	209
9	B₂	3178	3178
10	B₂	1068	1068
11	B₂	432	432
12	B₂	167i	167i

Atom	y (Å)	z (Å)
C1	0.000	-1.884
C2	0.000	-0.558
C3	0.000	0.724
O4	0.000	1.903
H5	0.925	-2.455
H6	-0.925	-2.455

	C1	C2	C3	O4	H5	H6
C1		1.3260	2.6082	3.7873	1.0871	1.0871
C2	1.3260		1.2822	2.4613	2.1104	2.1104
C3	2.6082	1.2822		1.1791	3.3109	3.3109
O4	3.7873	2.4613	1.1791		4.4553	4.4553
H5	1.0871	2.1104	3.3109	4.4553		1.8502
H6	1.0871	2.1104	3.3109	4.4553	1.8502

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD(T)/Def2TZVPP

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	121.680
C2	C1	H6	121.680	C2	C3	O4	180.000
H5	C1	H6	116.641

	hartrees
Energy at 0K	-190.345412
Energy at 298.15K
HF Energy	-189.610964
Nuclear repulsion energy	88.387647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3197	3197
2	A'	3112	3112
3	A'	2155	2155
4	A'	1705	1705
5	A'	1490	1490
6	A'	1078	1078
7	A'	933	933
8	A'	509	509
9	A'	189	189
10	A"	1003	1003
11	A"	702	702
12	A"	274	274

Atom	x (Å)	y (Å)
C1	0.157	-1.805
C2	-0.373	-0.577
C3	0.000	0.686
O4	0.069	1.855
H5	1.228	-1.984
H6	-0.482	-2.682

	C1	C2	C3	O4	H5	H6
C1		1.3377	2.4962	3.6604	1.0867	1.0849
C2	1.3377		1.3171	2.4711	2.1324	2.1083
C3	2.4962	1.3171		1.1701	2.9396	3.4028
O4	3.6604	2.4711	1.1701		4.0099	4.5700
H5	1.0867	2.1324	2.9396	4.0099		1.8470
H6	1.0849	2.1083	3.4028	4.5700	1.8470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	140.185	C2	C1	H5	122.845
C2	C1	H6	120.619	C2	C3	O4	166.920
H5	C1	H6	116.536

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD(T)/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)