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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	-190.091881
Energy at 298.15K
HF Energy	-189.581646
Nuclear repulsion energy	88.957298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	2970	25.37
2	A₁	2424	2252	1166.12
3	A₁	1879	1746	38.69
4	A₁	1544	1434	2.69
5	A₁	961	893	3.76
6	B₁	1067	991	25.55
7	B₁	690	641	35.15
8	B₁	225	209	1.05
9	B₂	3275	3043	9.30
10	B₂	1113	1034	2.41
11	B₂	511	474	22.39
12	B₂	94i	87i	21.84

Atom	y (Å)	z (Å)
C1	0.000	-1.865
C2	0.000	-0.553
C3	0.000	0.721
O4	0.000	1.882
H5	0.921	-2.438
H6	-0.921	-2.438

	C1	C2	C3	O4	H5	H6
C1		1.3117	2.5854	3.7464	1.0844	1.0844
C2	1.3117		1.2737	2.4347	2.0977	2.0977
C3	2.5854	1.2737		1.1610	3.2900	3.2900
O4	3.7464	2.4347	1.1610		4.4166	4.4166
H5	1.0844	2.0977	3.2900	4.4166		1.8410
H6	1.0844	2.0977	3.2900	4.4166	1.8410

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CID/6-311G*

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	121.911
C2	C1	H6	121.911	C2	C3	O4	180.000
H5	C1	H6	116.179

	hartrees
Energy at 0K	-190.092285
Energy at 298.15K
HF Energy	-189.581254
Nuclear repulsion energy	89.154025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3050	9.83
2	A'	3199	2973	26.03
3	A'	2351	2185	1221.62
4	A'	1858	1726	13.53
5	A'	1548	1438	1.32
6	A'	1116	1037	21.37
7	A'	977	908	2.12
8	A'	537	499	21.81
9	A'	121	112	29.48
10	A"	1064	988	27.49
11	A"	733	681	26.42
12	A"	269	250	1.14

Atom	x (Å)	y (Å)
C1	0.903	-1.586
C2	0.000	-0.626
C3	-0.315	0.627
O4	-0.764	1.691
H5	1.969	-1.386
H6	0.615	-2.630

	C1	C2	C3	O4	H5	H6
C1		1.3177	2.5262	3.6769	1.0850	1.0831
C2	1.3177		1.2924	2.4403	2.1106	2.0962
C3	2.5262	1.2924		1.1550	3.0446	3.3875
O4	3.6769	2.4403	1.1550		4.1158	4.5363
H5	1.0850	2.1106	3.0446	4.1158		1.8390
H6	1.0831	2.0962	3.3875	4.5363	1.8390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	150.863	C2	C1	H5	122.616
C2	C1	H6	121.347	C2	C3	O4	171.229
H5	C1	H6	116.038

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CID/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)