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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	-190.397876
Energy at 298.15K
HF Energy	-189.618641
Nuclear repulsion energy	88.222172

Atom	y (Å)	z (Å)
C1	0.000	-1.880
C2	0.000	-0.557
C3	0.000	0.722
O4	0.000	1.899
H5	0.925	-2.450
H6	-0.925	-2.450

	C1	C2	C3	O4	H5	H6
C1		1.3233	2.6024	3.7794	1.0866	1.0866
C2	1.3233		1.2792	2.4562	2.1072	2.1072
C3	2.6024	1.2792		1.1770	3.3045	3.3045
O4	3.7794	2.4562	1.1770		4.4467	4.4467
H5	1.0866	2.1072	3.3045	4.4467		1.8503
H6	1.0866	2.1072	3.3045	4.4467	1.8503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	121.636
C2	C1	H6	121.636	C2	C3	O4	180.000
H5	C1	H6	116.728

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD(T)/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	-190.357460
Energy at 298.15K
HF Energy	-189.618302
Nuclear repulsion energy	88.593916

All results from a given calculation for C3H2O (Propadienal)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)