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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	-190.346438
Energy at 298.15K
HF Energy	-189.601165
Nuclear repulsion energy	87.795137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3081	2908
2	A₁	2246	2120
3	A₁	1716	1619
4	A₁	1482	1398
5	A₁	887	837
6	B₁	989	933
7	B₁	619	584
8	B₁	211	200
9	B₂	3161	2983
10	B₂	1063	1004
11	B₂	434	409
12	B₂	184i	173i

Atom	y (Å)	z (Å)
C1	0.000	-1.888
C2	0.000	-0.560
C3	0.000	0.722
O4	0.000	1.910
H5	0.926	-2.462
H6	-0.926	-2.462

	C1	C2	C3	O4	H5	H6
C1		1.3272	2.6101	3.7973	1.0895	1.0895
C2	1.3272		1.2829	2.4701	2.1150	2.1150
C3	2.6101	1.2829		1.1872	3.3164	3.3164
O4	3.7973	2.4701	1.1872		4.4687	4.4687
H5	1.0895	2.1150	3.3164	4.4687		1.8514
H6	1.0895	2.1150	3.3164	4.4687	1.8514

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP4/6-311+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	121.824
C2	C1	H6	121.824	C2	C3	O4	180.000
H5	C1	H6	116.353

	hartrees
Energy at 0K	-190.349528
Energy at 298.15K
HF Energy	-189.599665
Nuclear repulsion energy	88.115203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3185	3006
2	A'	3095	2921
3	A'	2104	1986
4	A'	1668	1575
5	A'	1476	1393
6	A'	1074	1014
7	A'	916	864
8	A'	506	477
9	A'	200	189
10	A"	1000	944
11	A"	703	663
12	A"	280	264

Atom	x (Å)	y (Å)
C1	0.154	-1.803
C2	-0.393	-0.579
C3	0.000	0.681
O4	0.085	1.858
H5	1.229	-1.971
H6	-0.475	-2.690

	C1	C2	C3	O4	H5	H6
C1		1.3406	2.4890	3.6612	1.0890	1.0871
C2	1.3406		1.3199	2.4829	2.1378	2.1127
C3	2.4890	1.3199		1.1794	2.9235	3.4045
O4	3.6612	2.4829	1.1794		3.9961	4.5819
H5	1.0890	2.1378	2.9235	3.9961		1.8498
H6	1.0871	2.1127	3.4045	4.5819	1.8498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	138.633	C2	C1	H5	122.937
C2	C1	H6	120.625	C2	C3	O4	166.827
H5	C1	H6	116.438

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP4/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)