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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	-190.200048
Energy at 298.15K
HF Energy	-189.605985
Nuclear repulsion energy	89.322485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3209	2965	22.01
2	A₁	2416	2232	1300.34
3	A₁	1883	1739	45.40
4	A₁	1547	1429	2.37
5	A₁	964	891	3.33
6	B₁	1085	1003	24.40
7	B₁	690	638	26.46
8	B₁	225	208	0.50
9	B₂	3289	3039	2.95
10	B₂	1113	1028	3.64
11	B₂	510	471	13.61
12	B₂	96i	89i	15.88

Atom	y (Å)	z (Å)
C1	0.000	-1.857
C2	0.000	-0.551
C3	0.000	0.718
O4	0.000	1.874
H5	0.917	-2.426
H6	-0.917	-2.426

	C1	C2	C3	O4	H5	H6
C1		1.3058	2.5748	3.7314	1.0790	1.0790
C2	1.3058		1.2689	2.4256	2.0868	2.0868
C3	2.5748	1.2689		1.1566	3.2745	3.2745
O4	3.7314	2.4256	1.1566		4.3968	4.3968
H5	1.0790	2.0868	3.2745	4.3968		1.8340
H6	1.0790	2.0868	3.2745	4.3968	1.8340

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CID/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	121.807
C2	C1	H6	121.807	C2	C3	O4	180.000
H5	C1	H6	116.385

	hartrees
Energy at 0K	-190.200532
Energy at 298.15K
HF Energy	-189.605954
Nuclear repulsion energy	89.547391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3044	3.50
2	A'	3212	2968	22.67
3	A'	2341	2163	1367.23
4	A'	1860	1719	12.89
5	A'	1549	1431	1.40
6	A'	1117	1032	27.96
7	A'	983	909	2.11
8	A'	541	500	19.37
9	A'	129	119	30.09
10	A"	1093	1010	23.70
11	A"	732	676	20.19
12	A"	273	252	1.23

Atom	x (Å)	y (Å)
C1	0.913	-1.569
C2	0.000	-0.627
C3	-0.319	0.620
O4	-0.772	1.678
H5	1.970	-1.349
H6	0.643	-2.613

	C1	C2	C3	O4	H5	H6
C1		1.3118	2.5124	3.6582	1.0793	1.0780
C2	1.3118		1.2879	2.4309	2.0978	2.0871
C3	2.5124	1.2879		1.1503	3.0194	3.3734
O4	3.6582	2.4309	1.1503		4.0840	4.5180
H5	1.0793	2.0978	3.0194	4.0840		1.8322
H6	1.0780	2.0871	3.3734	4.5180	1.8322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	150.225	C2	C1	H5	122.344
C2	C1	H6	121.389	C2	C3	O4	171.130
H5	C1	H6	116.267

All results from a given calculation for C3H2O (Propadienal)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)