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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	-190.300303
Energy at 298.15K
HF Energy	-189.614343
Nuclear repulsion energy	88.716365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3153	18.65
2	A₁	2367	2367	1002.75
3	A₁	1831	1831	43.23
4	A₁	1514	1514	2.58
5	A₁	939	939	2.75
6	B₁	1024	1024	26.44
7	B₁	651	651	23.07
8	B₁	217	217	0.37
9	B₂	3231	3231	4.10
10	B₂	1086	1086	3.04
11	B₂	460	460	11.48
12	B₂	136i	136i	17.33

Atom	y (Å)	z (Å)
C1	0.000	-1.871
C2	0.000	-0.555
C3	0.000	0.723
O4	0.000	1.887
H5	0.922	-2.440
H6	-0.922	-2.440

	C1	C2	C3	O4	H5	H6
C1		1.3164	2.5940	3.7584	1.0832	1.0832
C2	1.3164		1.2776	2.4420	2.0986	2.0986
C3	2.5940	1.2776		1.1644	3.2945	3.2945
O4	3.7584	2.4420	1.1644		4.4244	4.4244
H5	1.0832	2.0986	3.2945	4.4244		1.8437
H6	1.0832	2.0986	3.2945	4.4244	1.8437

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP3/Def2TZVPP

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	121.679
C2	C1	H6	121.679	C2	C3	O4	180.000
H5	C1	H6	116.641

	hartrees
Energy at 0K	-190.301545
Energy at 298.15K
HF Energy	-189.613938
Nuclear repulsion energy	89.001850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3242	4.16
2	A'	3159	3159	18.78
3	A'	2280	2280	1068.71
4	A'	1794	1794	9.69
5	A'	1515	1515	1.49
6	A'	1092	1092	27.39
7	A'	964	964	1.42
8	A'	519	519	12.92
9	A'	170	170	24.11
10	A"	1030	1030	26.47
11	A"	714	714	13.76
12	A"	273	273	2.46

Atom	x (Å)	y (Å)
C1	1.020	-1.502
C2	0.000	-0.656
C3	-0.346	0.602
O4	-0.869	1.634
H5	2.051	-1.171
H6	0.854	-2.571

	C1	C2	C3	O4	H5	H6
C1		1.3248	2.5079	3.6600	1.0832	1.0817
C2	1.3248		1.3045	2.4487	2.1149	2.0968
C3	2.5079	1.3045		1.1566	2.9815	3.3920
O4	3.6600	2.4487	1.1566		4.0489	4.5436
H5	1.0832	2.1149	2.9815	4.0489		1.8414
H6	1.0817	2.0968	3.3920	4.5436	1.8414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	145.045	C2	C1	H5	122.559
C2	C1	H6	120.889	C2	C3	O4	168.470
H5	C1	H6	116.551

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP3/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)