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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	-190.338047
Energy at 298.15K
HF Energy	-189.604343
Nuclear repulsion energy	88.052085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3098	3020
2	A₁	2283	2226
3	A₁	1752	1708
4	A₁	1488	1451
5	A₁	906	883
6	B₁	995	970
7	B₁	620	604
8	B₁	209	204
9	B₂	3174	3094
10	B₂	1066	1039
11	B₂	433	422
12	B₂	178i	173i

Atom	y (Å)	z (Å)
C1	0.000	-1.884
C2	0.000	-0.558
C3	0.000	0.723
O4	0.000	1.903
H5	0.925	-2.455
H6	-0.925	-2.455

	C1	C2	C3	O4	H5	H6
C1		1.3255	2.6069	3.7870	1.0872	1.0872
C2	1.3255		1.2814	2.4615	2.1103	2.1103
C3	2.6069	1.2814		1.1800	3.3100	3.3100
O4	3.7870	2.4615	1.1800		4.4553	4.4553
H5	1.0872	2.1103	3.3100	4.4553		1.8501
H6	1.0872	2.1103	3.3100	4.4553	1.8501

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD(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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	121.695
C2	C1	H6	121.695	C2	C3	O4	180.000
H5	C1	H6	116.611

	hartrees
Energy at 0K	-190.340377
Energy at 298.15K
HF Energy	-189.603432
Nuclear repulsion energy	88.366999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3194	3113
2	A'	3111	3033
3	A'	2164	2109
4	A'	1708	1665
5	A'	1488	1450
6	A'	1076	1049
7	A'	932	908
8	A'	502	490
9	A'	186	182
10	A"	1007	981
11	A"	704	686
12	A"	273	266

Atom	x (Å)	y (Å)
C1	1.103	-1.440
C2	0.000	-0.684
C3	-0.370	0.579
O4	-0.941	1.601
H5	2.105	-1.021
H6	1.031	-2.523

	C1	C2	C3	O4	H5	H6
C1		1.3371	2.4990	3.6643	1.0867	1.0851
C2	1.3371		1.3156	2.4713	2.1322	2.1085
C3	2.4990	1.3156		1.1712	2.9474	3.4035
O4	3.6643	2.4713	1.1712		4.0196	4.5716
H5	1.0867	2.1322	2.9474	4.0196		1.8464
H6	1.0851	2.1085	3.4035	4.5716	1.8464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	140.790	C2	C1	H5	122.871
C2	C1	H6	120.675	C2	C3	O4	167.172
H5	C1	H6	116.454

All results from a given calculation for C3H2O (Propadienal)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)