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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	CS (bent)	¹A^'

	hartrees
Energy at 0K	-190.519325
Energy at 298.15K
HF Energy	-189.619421
Nuclear repulsion energy	88.464315

Atom	y (Å)	z (Å)
C1	0.000	-1.875
C2	0.000	-0.556
C3	0.000	0.720
O4	0.000	1.894
H5	0.923	-2.444
H6	-0.923	-2.444

	C1	C2	C3	O4	H5	H6
C1		1.3189	2.5942	3.7686	1.0844	1.0844
C2	1.3189		1.2753	2.4497	2.1019	2.1019
C3	2.5942	1.2753		1.1743	3.2957	3.2957
O4	3.7686	2.4497	1.1743		4.4352	4.4352
H5	1.0844	2.1019	3.2957	4.4352		1.8454
H6	1.0844	2.1019	3.2957	4.4352	1.8454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	121.690
C2	C1	H6	121.690	C2	C3	O4	180.000
H5	C1	H6	116.620

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD(T)=FULL/aug-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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	hartrees
Energy at 0K	-190.465649
Energy at 298.15K
HF Energy	-189.605525
Nuclear repulsion energy	88.407722

All results from a given calculation for C3H2O (Propadienal)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)