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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	-190.421721
Energy at 298.15K
HF Energy	-189.612438
Nuclear repulsion energy	88.172532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3098	3098
2	A₁	2275	2275
3	A₁	1750	1750
4	A₁	1497	1497
5	A₁	904	904
6	B₁	999	999
7	B₁	628	628
8	B₁	215	215
9	B₂	3174	3174
10	B₂	1074	1074
11	B₂	435	435
12	B₂	152i	152i

Atom	y (Å)	z (Å)
C1	0.000	-1.882
C2	0.000	-0.558
C3	0.000	0.723
O4	0.000	1.901
H5	0.923	-2.452
H6	-0.923	-2.452

	C1	C2	C3	O4	H5	H6
C1		1.3240	2.6042	3.7822	1.0850	1.0850
C2	1.3240		1.2802	2.4582	2.1069	2.1069
C3	2.6042	1.2802		1.1780	3.3056	3.3056
O4	3.7822	2.4582	1.1780		4.4489	4.4489
H5	1.0850	2.1069	3.3056	4.4489		1.8466
H6	1.0850	2.1069	3.3056	4.4489	1.8466

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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	121.684
C2	C1	H6	121.684	C2	C3	O4	180.000
H5	C1	H6	116.633

	hartrees
Energy at 0K	-190.423808
Energy at 298.15K
HF Energy	-189.611457
Nuclear repulsion energy	88.499577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3193	3193
2	A'	3110	3110
3	A'	2156	2156
4	A'	1707	1707
5	A'	1495	1495
6	A'	1083	1083
7	A'	933	933
8	A'	509	509
9	A'	186	186
10	A"	1011	1011
11	A"	703	703
12	A"	275	275

Atom	x (Å)	y (Å)
C1	1.101	-1.438
C2	0.000	-0.683
C3	-0.370	0.578
O4	-0.940	1.599
H5	2.101	-1.018
H6	1.029	-2.519

	C1	C2	C3	O4	H5	H6
C1		1.3354	2.4959	3.6592	1.0846	1.0829
C2	1.3354		1.3142	2.4677	2.1278	2.1047
C3	2.4959	1.3142		1.1691	2.9417	3.3983
O4	3.6592	2.4677	1.1691		4.0121	4.5642
H5	1.0846	2.1278	2.9417	4.0121		1.8441
H6	1.0829	2.1047	3.3983	4.5642	1.8441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	140.778	C2	C1	H5	122.770
C2	C1	H6	120.639	C2	C3	O4	167.128
H5	C1	H6	116.591

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)