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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	-190.304459
Energy at 298.15K
HF Energy	-189.608525
Nuclear repulsion energy	88.594638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	2994	20.90
2	A₁	2351	2250	977.60
3	A₁	1817	1739	51.37
4	A₁	1502	1438	2.78
5	A₁	932	892	2.07
6	B₁	1022	978	25.54
7	B₁	640	612	18.80
8	B₁	209	200	0.34
9	B₂	3205	3067	3.71
10	B₂	1080	1034	3.00
11	B₂	455	436	8.11
12	B₂	155i	149i	14.60

Atom	y (Å)	z (Å)
C1	0.000	-1.872
C2	0.000	-0.556
C3	0.000	0.722
O4	0.000	1.890
H5	0.923	-2.443
H6	-0.923	-2.443

	C1	C2	C3	O4	H5	H6
C1		1.3159	2.5939	3.7625	1.0852	1.0852
C2	1.3159		1.2781	2.4467	2.1002	2.1002
C3	2.5939	1.2781		1.1686	3.2964	3.2964
O4	3.7625	2.4467	1.1686		4.4304	4.4304
H5	1.0852	2.1002	3.2964	4.4304		1.8462
H6	1.0852	2.1002	3.2964	4.4304	1.8462

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCD/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	121.720
C2	C1	H6	121.720	C2	C3	O4	180.000
H5	C1	H6	116.561

	hartrees
Energy at 0K	-190.305627
Energy at 298.15K
HF Energy	-189.608304
Nuclear repulsion energy	88.844832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3077	3.84
2	A'	3134	2999	20.67
3	A'	2264	2167	1046.97
4	A'	1791	1714	16.58
5	A'	1503	1438	1.74
6	A'	1085	1039	27.97
7	A'	955	914	1.30
8	A'	512	490	12.88
9	A'	164	156	24.53
10	A"	1028	984	25.15
11	A"	706	676	12.84
12	A"	269	257	1.69

Atom	x (Å)	y (Å)
C1	0.976	-1.539
C2	0.000	-0.646
C3	-0.331	0.613
O4	-0.832	1.661
H5	2.024	-1.256
H6	0.761	-2.602

	C1	C2	C3	O4	H5	H6
C1		1.3231	2.5181	3.6759	1.0853	1.0838
C2	1.3231		1.3017	2.4525	2.1137	2.0988
C3	2.5181	1.3017		1.1617	3.0065	3.3953
O4	3.6759	2.4525	1.1617		4.0824	4.5510
H5	1.0853	2.1137	3.0065	4.0824		1.8448
H6	1.0838	2.0988	3.3953	4.5510	1.8448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	147.215	C2	C1	H5	122.401
C2	C1	H6	121.065	C2	C3	O4	169.203
H5	C1	H6	116.534

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)