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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	-190.359806
Energy at 298.15K
HF Energy	-189.606705
Nuclear repulsion energy	88.817998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	2988	22.89
2	A₁	2359	2237	931.22
3	A₁	1817	1723	42.35
4	A₁	1516	1437	2.77
5	A₁	937	888	2.99
6	B₁	1050	995	24.39
7	B₁	649	616	22.32
8	B₁	218	207	0.49
9	B₂	3206	3040	5.21
10	B₂	1088	1031	2.66
11	B₂	462	438	11.24
12	B₂	160i	152i	17.35

Atom	y (Å)	z (Å)
C1	0.000	-1.867
C2	0.000	-0.555
C3	0.000	0.718
O4	0.000	1.887
H5	0.919	-2.435
H6	-0.919	-2.435

	C1	C2	C3	O4	H5	H6
C1		1.3117	2.5844	3.7531	1.0806	1.0806
C2	1.3117		1.2727	2.4414	2.0929	2.0929
C3	2.5844	1.2727		1.1687	3.2843	3.2843
O4	3.7531	2.4414	1.1687		4.4184	4.4184
H5	1.0806	2.0929	3.2843	4.4184		1.8376
H6	1.0806	2.0929	3.2843	4.4184	1.8376

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD=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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	121.755
C2	C1	H6	121.755	C2	C3	O4	180.000
H5	C1	H6	116.490

	hartrees
Energy at 0K	-190.360855
Energy at 298.15K
HF Energy	-189.606567
Nuclear repulsion energy	89.042224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3051	5.22
2	A'	3158	2994	22.22
3	A'	2280	2162	976.85
4	A'	1800	1706	16.07
5	A'	1520	1442	1.66
6	A'	1098	1041	22.10
7	A'	958	909	1.48
8	A'	516	489	14.05
9	A'	162	153	23.13
10	A"	1065	1010	23.75
11	A"	712	675	16.97
12	A"	272	257	1.35

Atom	x (Å)	y (Å)
C1	0.926	-1.571
C2	0.000	-0.633
C3	-0.316	0.621
O4	-0.788	1.683
H5	1.982	-1.343
H6	0.660	-2.617

	C1	C2	C3	O4	H5	H6
C1		1.3183	2.5193	3.6778	1.0806	1.0791
C2	1.3183		1.2928	2.4460	2.1053	2.0914
C3	2.5193	1.2928		1.1623	3.0224	3.3820
O4	3.6778	2.4460	1.1623		4.1020	4.5374
H5	1.0806	2.1053	3.0224	4.1020		1.8361
H6	1.0791	2.0914	3.3820	4.5374	1.8361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	149.521	C2	C1	H5	122.398
C2	C1	H6	121.145	C2	C3	O4	170.158
H5	C1	H6	116.456

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)