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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	-190.118669
Energy at 298.15K
HF Energy	-189.536526
Nuclear repulsion energy	87.817420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	2987	27.45
2	A₁	2326	2190	764.14
3	A₁	1795	1690	31.43
4	A₁	1527	1437	8.61
5	A₁	930	875	3.85
6	B₁	1014	954	21.09
7	B₁	629	592	22.98
8	B₁	218	205	0.04
9	B₂	3254	3063	12.84
10	B₂	1092	1028	2.36
11	B₂	422	397	14.42
12	B₂	144i	136i	16.98

Atom	y (Å)	z (Å)
C1	0.000	-1.886
C2	0.000	-0.562
C3	0.000	0.721
O4	0.000	1.910
H5	0.921	-2.461
H6	-0.921	-2.461

	C1	C2	C3	O4	H5	H6
C1		1.3240	2.6072	3.7966	1.0859	1.0859
C2	1.3240		1.2833	2.4726	2.1104	2.1104
C3	2.6072	1.2833		1.1893	3.3126	3.3126
O4	3.7966	2.4726	1.1893		4.4673	4.4673
H5	1.0859	2.1104	3.3126	4.4673		1.8427
H6	1.0859	2.1104	3.3126	4.4673	1.8427

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: QCISD/6-31G**

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	121.955
C2	C1	H6	121.955	C2	C3	O4	180.000
H5	C1	H6	116.090

	hartrees
Energy at 0K	-190.120231
Energy at 298.15K
HF Energy	-189.535197
Nuclear repulsion energy	88.071197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3078	12.01
2	A'	3183	2996	24.84
3	A'	2198	2069	779.75
4	A'	1768	1664	9.53
5	A'	1528	1439	3.57
6	A'	1096	1032	26.34
7	A'	953	897	1.08
8	A'	482	454	12.75
9	A'	180	170	21.23
10	A"	1012	952	22.83
11	A"	700	659	13.56
12	A"	261	246	3.64

Atom	x (Å)	y (Å)
C1	1.050	-1.493
C2	0.000	-0.671
C3	-0.342	0.599
O4	-0.905	1.638
H5	2.078	-1.143
H6	0.914	-2.569

	C1	C2	C3	O4	H5	H6
C1		1.3339	2.5136	3.6912	1.0859	1.0840
C2	1.3339		1.3157	2.4796	2.1311	2.1067
C3	2.5136	1.3157		1.1809	2.9824	3.4084
O4	3.6912	2.4796	1.1809		4.0783	4.5830
H5	1.0859	2.1311	2.9824	4.0783		1.8402
H6	1.0840	2.1067	3.4084	4.5830	1.8402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	143.139	C2	C1	H5	123.131
C2	C1	H6	120.868	C2	C3	O4	166.606
H5	C1	H6	116.001

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: QCISD/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)