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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	-190.125619
Energy at 298.15K
HF Energy	-189.531589
Nuclear repulsion energy	87.481237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3109	2991
2	A₁	2298	2211
3	A₁	1761	1694
4	A₁	1505	1448
5	A₁	914	879
6	B₁	986	949
7	B₁	609	585
8	B₁	213	205
9	B₂	3182	3061
10	B₂	1078	1037
11	B₂	405	390
12	B₂	172i	166i

Atom	y (Å)	z (Å)
C1	0.000	-1.893
C2	0.000	-0.562
C3	0.000	0.724
O4	0.000	1.917
H5	0.927	-2.474
H6	-0.927	-2.474

	C1	C2	C3	O4	H5	H6
C1		1.3308	2.6168	3.8100	1.0939	1.0939
C2	1.3308		1.2860	2.4792	2.1249	2.1249
C3	2.6168	1.2860		1.1932	3.3298	3.3298
O4	3.8100	2.4792	1.1932		4.4882	4.4882
H5	1.0939	2.1249	3.3298	4.4882		1.8530
H6	1.0939	2.1249	3.3298	4.4882	1.8530

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD(T)/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	122.114
C2	C1	H6	122.114	C2	C3	O4	180.000
H5	C1	H6	115.772

	hartrees
Energy at 0K	-190.128375
Energy at 298.15K
HF Energy	-189.529550
Nuclear repulsion energy	87.775296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3207	3085
2	A'	3125	3006
3	A'	2159	2078
4	A'	1715	1650
5	A'	1504	1447
6	A'	1087	1045
7	A'	940	905
8	A'	484	466
9	A'	203	195
10	A"	983	946
11	A"	695	668
12	A"	263	253

Atom	x (Å)	y (Å)
C1	0.195	-1.808
C2	-0.369	-0.588
C3	0.000	0.685
O4	0.024	1.869
H5	1.276	-1.973
H6	-0.424	-2.707

	C1	C2	C3	O4	H5	H6
C1		1.3438	2.5008	3.6809	1.0933	1.0914
C2	1.3438		1.3255	2.4882	2.1498	2.1196
C3	2.5008	1.3255		1.1840	2.9482	3.4185
O4	3.6809	2.4882	1.1840		4.0405	4.5978
H5	1.0933	2.1498	2.9482	4.0405		1.8515
H6	1.0914	2.1196	3.4185	4.5978	1.8515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	139.057	C2	C1	H5	123.462
C2	C1	H6	120.660	C2	C3	O4	165.012
H5	C1	H6	115.877

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD(T)/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)