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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	-190.203964
Energy at 298.15K
HF Energy	-189.605908
Nuclear repulsion energy	89.270330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	2956	22.60
2	A₁	2409	2221	1283.02
3	A₁	1876	1730	45.15
4	A₁	1546	1425	2.49
5	A₁	962	887	3.45
6	B₁	1084	999	24.19
7	B₁	688	634	26.32
8	B₁	224	207	0.51
9	B₂	3286	3029	3.11
10	B₂	1112	1025	3.62
11	B₂	508	468	13.34
12	B₂	99i	91i	15.95

Atom	y (Å)	z (Å)
C1	0.000	-1.858
C2	0.000	-0.552
C3	0.000	0.718
O4	0.000	1.876
H5	0.917	-2.427
H6	-0.917	-2.427

	C1	C2	C3	O4	H5	H6
C1		1.3064	2.5757	3.7336	1.0792	1.0792
C2	1.3064		1.2693	2.4272	2.0875	2.0875
C3	2.5757	1.2693		1.1579	3.2756	3.2756
O4	3.7336	2.4272	1.1579		4.3991	4.3991
H5	1.0792	2.0875	3.2756	4.3991		1.8342
H6	1.0792	2.0875	3.2756	4.3991	1.8342

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CISD/6-311+G(3df,2p)

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	121.811
C2	C1	H6	121.811	C2	C3	O4	180.000
H5	C1	H6	116.379

	hartrees
Energy at 0K	-190.204498
Energy at 298.15K
HF Energy	-189.605858
Nuclear repulsion energy	89.502718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3034	3.65
2	A'	3209	2958	23.18
3	A'	2331	2148	1346.77
4	A'	1853	1708	12.05
5	A'	1548	1427	1.45
6	A'	1116	1029	28.73
7	A'	981	905	2.20
8	A'	540	498	19.35
9	A'	132	122	30.45
10	A"	1092	1007	23.49
11	A"	732	675	19.81
12	A"	274	252	1.35

Atom	x (Å)	y (Å)
C1	0.929	-1.559
C2	0.000	-0.631
C3	-0.324	0.617
O4	-0.786	1.671
H5	1.982	-1.323
H6	0.675	-2.607

	C1	C2	C3	O4	H5	H6
C1		1.3128	2.5106	3.6571	1.0795	1.0781
C2	1.3128		1.2892	2.4329	2.0992	2.0878
C3	2.5106	1.2892		1.1513	3.0132	3.3748
O4	3.6571	2.4329	1.1513		4.0772	4.5207
H5	1.0795	2.0992	3.0132	4.0772		1.8323
H6	1.0781	2.0878	3.3748	4.5207	1.8323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	149.533	C2	C1	H5	122.380
C2	C1	H6	121.361	C2	C3	O4	170.933
H5	C1	H6	116.259

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CISD/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)