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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	-190.393109
Energy at 298.15K
HF Energy	-189.618210
Nuclear repulsion energy	88.249697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3100	3006
2	A₁	2281	2212
3	A₁	1756	1702
4	A₁	1485	1440
5	A₁	909	881
6	B₁	995	965
7	B₁	625	606
8	B₁	205	199
9	B₂	3180	3083
10	B₂	1065	1033
11	B₂	440	427
12	B₂	168i	163i

Atom	y (Å)	z (Å)
C1	0.000	-1.880
C2	0.000	-0.557
C3	0.000	0.722
O4	0.000	1.898
H5	0.925	-2.450
H6	-0.925	-2.450

	C1	C2	C3	O4	H5	H6
C1		1.3231	2.6019	3.7783	1.0862	1.0862
C2	1.3231		1.2788	2.4553	2.1066	2.1066
C3	2.6019	1.2788		1.1764	3.3037	3.3037
O4	3.7783	2.4553	1.1764		4.4453	4.4453
H5	1.0862	2.1066	3.3037	4.4453		1.8495
H6	1.0862	2.1066	3.3037	4.4453	1.8495

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD(T)/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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	121.639
C2	C1	H6	121.639	C2	C3	O4	180.000
H5	C1	H6	116.723

	hartrees
Energy at 0K	-190.395167
Energy at 298.15K
HF Energy	-189.617464
Nuclear repulsion energy	88.560339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3196	3099
2	A'	3111	3016
3	A'	2166	2101
4	A'	1712	1660
5	A'	1483	1438
6	A'	1074	1042
7	A'	934	906
8	A'	497	482
9	A'	177	171
10	A"	1004	974
11	A"	696	675
12	A"	267	259

Atom	x (Å)	y (Å)
C1	1.090	-1.448
C2	0.000	-0.678
C3	-0.367	0.581
O4	-0.929	1.605
H5	2.096	-1.039
H6	1.004	-2.529

	C1	C2	C3	O4	H5	H6
C1		1.3339	2.4976	3.6596	1.0859	1.0844
C2	1.3339		1.3117	2.4649	2.1269	2.1051
C3	2.4976	1.3117		1.1678	2.9484	3.3985
O4	3.6596	2.4649	1.1678		4.0179	4.5630
H5	1.0859	2.1269	2.9484	4.0179		1.8467
H6	1.0844	2.1051	3.3985	4.5630	1.8467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	141.477	C2	C1	H5	122.699
C2	C1	H6	120.682	C2	C3	O4	167.486
H5	C1	H6	116.619

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD(T)/cc-pVQZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)