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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	-190.339390
Energy at 298.15K
HF Energy	-189.604159
Nuclear repulsion energy	88.012978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3096	2937
2	A₁	2278	2161
3	A₁	1748	1658
4	A₁	1488	1411
5	A₁	904	857
6	B₁	995	944
7	B₁	618	587
8	B₁	210	199
9	B₂	3172	3009
10	B₂	1065	1011
11	B₂	432	409
12	B₂	178i	169i

Atom	y (Å)	z (Å)
C1	0.000	-1.884
C2	0.000	-0.559
C3	0.000	0.723
O4	0.000	1.904
H5	0.925	-2.456
H6	-0.925	-2.456

	C1	C2	C3	O4	H5	H6
C1		1.3258	2.6074	3.7886	1.0874	1.0874
C2	1.3258		1.2817	2.4628	2.1107	2.1107
C3	2.6074	1.2817		1.1812	3.3108	3.3108
O4	3.7886	2.4628	1.1812		4.4571	4.4571
H5	1.0874	2.1107	3.3108	4.4571		1.8502
H6	1.0874	2.1107	3.3108	4.4571	1.8502

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: QCISD(T)/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	121.704
C2	C1	H6	121.704	C2	C3	O4	180.000
H5	C1	H6	116.593

	hartrees
Energy at 0K	-190.341737
Energy at 298.15K
HF Energy	-189.603224
Nuclear repulsion energy	88.327311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3192	3028
2	A'	3110	2950
3	A'	2158	2047
4	A'	1704	1617
5	A'	1487	1411
6	A'	1076	1021
7	A'	930	882
8	A'	500	474
9	A'	188	178
10	A"	1006	954
11	A"	702	666
12	A"	272	258

Atom	x (Å)	y (Å)
C1	1.103	-1.440
C2	0.000	-0.684
C3	-0.370	0.579
O4	-0.942	1.602
H5	2.106	-1.020
H6	1.033	-2.523

	C1	C2	C3	O4	H5	H6
C1		1.3374	2.4992	3.6657	1.0869	1.0853
C2	1.3374		1.3160	2.4727	2.1327	2.1089
C3	2.4992	1.3160		1.1724	2.9476	3.4041
O4	3.6657	2.4727	1.1724		4.0209	4.5733
H5	1.0869	2.1327	2.9476	4.0209		1.8465
H6	1.0853	2.1089	3.4041	4.5733	1.8465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	140.751	C2	C1	H5	122.881
C2	C1	H6	120.677	C2	C3	O4	167.150
H5	C1	H6	116.442

All results from a given calculation for C3H2O (Propadienal)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)