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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	-190.353697
Energy at 298.15K
HF Energy	-189.606502
Nuclear repulsion energy	87.963978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3091	3091
2	A₁	2262	2262
3	A₁	1740	1740
4	A₁	1483	1483
5	A₁	901	901
6	B₁	990	990
7	B₁	607	607
8	B₁	200	200
9	B₂	3167	3167
10	B₂	1061	1061
11	B₂	423	423
12	B₂	189i	189i

Atom	y (Å)	z (Å)
C1	0.000	-1.885
C2	0.000	-0.559
C3	0.000	0.723
O4	0.000	1.905
H5	0.926	-2.457
H6	-0.926	-2.457

	C1	C2	C3	O4	H5	H6
C1		1.3264	2.6088	3.7907	1.0880	1.0880
C2	1.3264		1.2824	2.4643	2.1118	2.1118
C3	2.6088	1.2824		1.1819	3.3125	3.3125
O4	3.7907	2.4643	1.1819		4.4596	4.4596
H5	1.0880	2.1118	3.3125	4.4596		1.8513
H6	1.0880	2.1118	3.3125	4.4596	1.8513

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: QCISD(T)/daug-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	121.705
C2	C1	H6	121.705	C2	C3	O4	180.000
H5	C1	H6	116.589

	hartrees
Energy at 0K	-190.356125
Energy at 298.15K
HF Energy	-189.605680
Nuclear repulsion energy	88.286776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3188	3188
2	A'	3104	3104
3	A'	2144	2144
4	A'	1700	1700
5	A'	1480	1480
6	A'	1069	1069
7	A'	929	929
8	A'	500	500
9	A'	184	184
10	A"	996	996
11	A"	695	695
12	A"	270	270

Atom	x (Å)	y (Å)
C1	1.097	-1.448
C2	0.000	-0.682
C3	-0.367	0.582
O4	-0.937	1.607
H5	2.103	-1.034
H6	1.016	-2.530

	C1	C2	C3	O4	H5	H6
C1		1.3377	2.5021	3.6697	1.0875	1.0859
C2	1.3377		1.3158	2.4733	2.1318	2.1091
C3	2.5021	1.3158		1.1731	2.9509	3.4054
O4	3.6697	2.4733	1.1731		4.0265	4.5750
H5	1.0875	2.1318	2.9509	4.0265		1.8497
H6	1.0859	2.1091	3.4054	4.5750	1.8497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	141.106	C2	C1	H5	122.720
C2	C1	H6	120.622	C2	C3	O4	167.109
H5	C1	H6	116.658

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: QCISD(T)/daug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)