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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	-190.125583
Energy at 298.15K
HF Energy	-189.543518
Nuclear repulsion energy	87.837036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	2967	25.37
2	A₁	2326	2172	894.43
3	A₁	1793	1675	50.01
4	A₁	1524	1423	7.70
5	A₁	929	867	3.99
6	B₁	1012	945	27.18
7	B₁	616	575	24.93
8	B₁	209	195	0.63
9	B₂	3260	3044	7.70
10	B₂	1089	1017	2.80
11	B₂	400	374	9.52
12	B₂	168i	157i	24.01

Atom	y (Å)	z (Å)
C1	0.000	-1.887
C2	0.000	-0.562
C3	0.000	0.723
O4	0.000	1.909
H5	0.923	-2.459
H6	-0.923	-2.459

	C1	C2	C3	O4	H5	H6
C1		1.3255	2.6097	3.7966	1.0854	1.0854
C2	1.3255		1.2842	2.4711	2.1096	2.1096
C3	2.6097	1.2842		1.1869	3.3125	3.3125
O4	3.7966	2.4711	1.1869		4.4647	4.4647
H5	1.0854	2.1096	3.3125	4.4647		1.8453
H6	1.0854	2.1096	3.3125	4.4647	1.8453

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD/6-31+G**

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	121.784
C2	C1	H6	121.784	C2	C3	O4	180.000
H5	C1	H6	116.432

	hartrees
Energy at 0K	-190.127729
Energy at 298.15K
HF Energy	-189.541927
Nuclear repulsion energy	88.141293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3060	5.92
2	A'	3187	2976	22.39
3	A'	2192	2047	961.02
4	A'	1760	1644	11.35
5	A'	1528	1426	2.62
6	A'	1099	1026	34.56
7	A'	955	892	1.78
8	A'	496	463	10.32
9	A'	190	178	26.62
10	A"	1014	947	29.42
11	A"	703	656	11.31
12	A"	264	247	3.60

Atom	x (Å)	y (Å)
C1	1.097	-1.449
C2	0.000	-0.685
C3	-0.359	0.586
O4	-0.944	1.607
H5	2.103	-1.042
H6	1.018	-2.530

	C1	C2	C3	O4	H5	H6
C1		1.3369	2.5025	3.6753	1.0856	1.0833
C2	1.3369		1.3211	2.4792	2.1333	2.1065
C3	2.5025	1.3211		1.1769	2.9516	3.4063
O4	3.6753	2.4792	1.1769		4.0377	4.5784
H5	1.0856	2.1333	2.9516	4.0377		1.8419
H6	1.0833	2.1065	3.4063	4.5784	1.8419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	140.605	C2	C1	H5	123.101
C2	C1	H6	120.643	C2	C3	O4	165.930
H5	C1	H6	116.255

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)