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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	-190.116579
Energy at 298.15K
HF Energy	-189.533514
Nuclear repulsion energy	87.950264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3139	2982	23.78
2	A₁	2355	2236	785.59
3	A₁	1811	1720	35.07
4	A₁	1516	1440	5.51
5	A₁	937	890	3.92
6	B₁	1013	962	25.69
7	B₁	647	615	22.97
8	B₁	225	214	0.03
9	B₂	3212	3051	11.26
10	B₂	1089	1034	1.56
11	B₂	437	415	15.84
12	B₂	110i	105i	16.14

Atom	y (Å)	z (Å)
C1	0.000	-1.882
C2	0.000	-0.560
C3	0.000	0.721
O4	0.000	1.906
H5	0.925	-2.462
H6	-0.925	-2.462

	C1	C2	C3	O4	H5	H6
C1		1.3220	2.6034	3.7885	1.0914	1.0914
C2	1.3220		1.2814	2.4665	2.1145	2.1145
C3	2.6034	1.2814		1.1851	3.3146	3.3146
O4	3.7885	2.4665	1.1851		4.4649	4.4649
H5	1.0914	2.1145	3.3146	4.4649		1.8496
H6	1.0914	2.1145	3.3146	4.4649	1.8496

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD=FULL/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	122.077
C2	C1	H6	122.077	C2	C3	O4	180.000
H5	C1	H6	115.845

	hartrees
Energy at 0K	-190.117571
Energy at 298.15K
HF Energy	-189.532530
Nuclear repulsion energy	88.167696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3064	10.81
2	A'	3147	2989	22.37
3	A'	2246	2133	819.52
4	A'	1784	1695	11.48
5	A'	1518	1442	2.72
6	A'	1091	1036	21.81
7	A'	957	909	1.27
8	A'	481	456	13.54
9	A'	167	159	21.65
10	A"	1007	957	27.53
11	A"	700	665	14.55
12	A"	261	248	2.94

Atom	x (Å)	y (Å)
C1	1.005	-1.529
C2	0.000	-0.657
C3	-0.330	0.611
O4	-0.866	1.659
H5	2.055	-1.228
H6	0.819	-2.602

	C1	C2	C3	O4	H5	H6
C1		1.3309	2.5221	3.6967	1.0915	1.0896
C2	1.3309		1.3099	2.4726	2.1328	2.1107
C3	2.5221	1.3099		1.1775	3.0114	3.4122
O4	3.6967	2.4726	1.1775		4.1071	4.5824
H5	1.0915	2.1328	3.0114	4.1071		1.8482
H6	1.0896	2.1107	3.4122	4.5824	1.8482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	145.512	C2	C1	H5	123.089
C2	C1	H6	121.062	C2	C3	O4	167.489
H5	C1	H6	115.849

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD=FULL/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)