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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	-190.293643
Energy at 298.15K
HF Energy	-189.605036
Nuclear repulsion energy	88.764225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3147	19.63
2	A₁	2368	2368	1047.23
3	A₁	1829	1829	44.67
4	A₁	1507	1507	2.57
5	A₁	937	937	2.74
6	B₁	1019	1019	26.21
7	B₁	654	654	20.05
8	B₁	215	215	0.31
9	B₂	3227	3227	3.35
10	B₂	1081	1081	3.01
11	B₂	467	467	9.57
12	B₂	140i	140i	15.05

Atom	y (Å)	z (Å)
C1	0.000	-1.870
C2	0.000	-0.554
C3	0.000	0.723
O4	0.000	1.886
H5	0.923	-2.440
H6	-0.923	-2.440

	C1	C2	C3	O4	H5	H6
C1		1.3162	2.5927	3.7560	1.0843	1.0843
C2	1.3162		1.2765	2.4398	2.0995	2.0995
C3	2.5927	1.2765		1.1632	3.2943	3.2943
O4	3.7560	2.4398	1.1632		4.4230	4.4230
H5	1.0843	2.0995	3.2943	4.4230		1.8451
H6	1.0843	2.0995	3.2943	4.4230	1.8451

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP3/6-311+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	121.699
C2	C1	H6	121.699	C2	C3	O4	180.000
H5	C1	H6	116.601

	hartrees
Energy at 0K	-190.294936
Energy at 298.15K
HF Energy	-189.604766
Nuclear repulsion energy	89.049236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3238	3.44
2	A'	3153	3153	19.49
3	A'	2282	2282	1118.24
4	A'	1791	1791	9.50
5	A'	1507	1507	1.66
6	A'	1090	1090	28.81
7	A'	961	961	1.45
8	A'	518	518	13.21
9	A'	170	170	24.83
10	A"	1029	1029	25.81
11	A"	717	717	12.55
12	A"	273	273	2.20

Atom	x (Å)	y (Å)
C1	1.020	-1.500
C2	0.000	-0.655
C3	-0.348	0.601
O4	-0.868	1.633
H5	2.052	-1.169
H6	0.856	-2.571

	C1	C2	C3	O4	H5	H6
C1		1.3247	2.5071	3.6577	1.0842	1.0829
C2	1.3247		1.3031	2.4467	2.1155	2.0983
C3	2.5071	1.3031		1.1554	2.9817	3.3924
O4	3.6577	2.4467	1.1554		4.0464	4.5431
H5	1.0842	2.1155	2.9817	4.0464		1.8430
H6	1.0829	2.0983	3.3924	4.5431	1.8430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	145.126	C2	C1	H5	122.534
C2	C1	H6	120.947	C2	C3	O4	168.718
H5	C1	H6	116.520

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP3/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)