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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	-190.314569
Energy at 298.15K
HF Energy	-189.607750
Nuclear repulsion energy	88.376255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	3003	23.57
2	A₁	2305	2219	954.83
3	A₁	1784	1717	46.36
4	A₁	1497	1441	3.49
5	A₁	921	887	3.27
6	B₁	1017	979	23.88
7	B₁	630	606	18.99
8	B₁	206	198	0.48
9	B₂	3196	3076	4.05
10	B₂	1076	1036	2.95
11	B₂	447	430	7.20
12	B₂	161i	155i	14.87

Atom	y (Å)	z (Å)
C1	0.000	-1.876
C2	0.000	-0.557
C3	0.000	0.721
O4	0.000	1.896
H5	0.924	-2.447
H6	-0.924	-2.447

	C1	C2	C3	O4	H5	H6
C1		1.3188	2.5972	3.7721	1.0856	1.0856
C2	1.3188		1.2784	2.4533	2.1029	2.1029
C3	2.5972	1.2784		1.1749	3.2995	3.2995
O4	3.7721	2.4533	1.1749		4.4396	4.4396
H5	1.0856	2.1029	3.2995	4.4396		1.8474
H6	1.0856	2.1029	3.2995	4.4396	1.8474

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: QCISD/aug-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	121.696
C2	C1	H6	121.696	C2	C3	O4	180.000
H5	C1	H6	116.608

	hartrees
Energy at 0K	-190.315977
Energy at 298.15K
HF Energy	-189.607365
Nuclear repulsion energy	88.646726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3088	4.06
2	A'	3128	3010	22.46
3	A'	2199	2116	997.99
4	A'	1758	1691	11.79
5	A'	1498	1441	2.00
6	A'	1081	1040	29.45
7	A'	945	909	1.60
8	A'	508	489	12.60
9	A'	166	160	25.77
10	A"	1025	986	23.55
11	A"	703	677	12.45
12	A"	269	259	1.83

Atom	x (Å)	y (Å)
C1	1.018	-1.509
C2	0.000	-0.658
C3	-0.344	0.602
O4	-0.869	1.644
H5	2.053	-1.181
H6	0.850	-2.580

	C1	C2	C3	O4	H5	H6
C1		1.3272	2.5121	3.6745	1.0856	1.0840
C2	1.3272		1.3057	2.4604	2.1188	2.1015
C3	2.5121	1.3057		1.1670	2.9873	3.3982
O4	3.6745	2.4604	1.1670		4.0642	4.5601
H5	1.0856	2.1188	2.9873	4.0642		1.8452
H6	1.0840	2.1015	3.3982	4.5601	1.8452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	145.153	C2	C1	H5	122.527
C2	C1	H6	120.949	C2	C3	O4	168.542
H5	C1	H6	116.524

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)