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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	-190.302128
Energy at 298.15K
HF Energy	-189.604022
Nuclear repulsion energy	88.454850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	2975	24.12
2	A₁	2312	2205	968.30
3	A₁	1787	1705	42.49
4	A₁	1499	1430	3.24
5	A₁	922	879	3.18
6	B₁	1016	969	24.15
7	B₁	645	615	20.36
8	B₁	212	202	0.44
9	B₂	3198	3050	4.10
10	B₂	1077	1027	2.99
11	B₂	459	438	8.57
12	B₂	138i	131i	14.85

Atom	y (Å)	z (Å)
C1	0.000	-1.875
C2	0.000	-0.556
C3	0.000	0.722
O4	0.000	1.894
H5	0.924	-2.446
H6	-0.924	-2.446

	C1	C2	C3	O4	H5	H6
C1		1.3186	2.5964	3.7686	1.0862	1.0862
C2	1.3186		1.2778	2.4500	2.1036	2.1036
C3	2.5964	1.2778		1.1722	3.2996	3.2996
O4	3.7686	2.4500	1.1722		4.4371	4.4371
H5	1.0862	2.1036	3.2996	4.4371		1.8477
H6	1.0862	2.1036	3.2996	4.4371	1.8477

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: QCISD/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	121.731
C2	C1	H6	121.731	C2	C3	O4	180.000
H5	C1	H6	116.538

	hartrees
Energy at 0K	-190.303439
Energy at 298.15K
HF Energy	-189.603637
Nuclear repulsion energy	88.740313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3061	4.09
2	A'	3127	2982	22.79
3	A'	2205	2103	1008.68
4	A'	1756	1675	9.52
5	A'	1499	1430	2.04
6	A'	1083	1033	30.11
7	A'	945	901	1.76
8	A'	510	486	13.05
9	A'	166	159	26.52
10	A"	1026	979	23.81
11	A"	709	676	12.74
12	A"	271	258	2.06

Atom	x (Å)	y (Å)
C1	1.036	-1.492
C2	0.000	-0.662
C3	-0.352	0.596
O4	-0.882	1.632
H5	2.065	-1.145
H6	0.889	-2.567

	C1	C2	C3	O4	H5	H6
C1		1.3275	2.5072	3.6660	1.0861	1.0848
C2	1.3275		1.3062	2.4577	2.1206	2.1024
C3	2.5072	1.3062		1.1639	2.9785	3.3977
O4	3.6660	2.4577	1.1639		4.0495	4.5573
H5	1.0861	2.1206	2.9785	4.0495		1.8452
H6	1.0848	2.1024	3.3977	4.5573	1.8452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	144.342	C2	C1	H5	122.636
C2	C1	H6	120.950	C2	C3	O4	168.490
H5	C1	H6	116.414

All results from a given calculation for C3H2O (Propadienal)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)