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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	-190.294842
Energy at 298.15K
HF Energy	-189.606660
Nuclear repulsion energy	88.716249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	2977	19.03
2	A₁	2375	2244	981.28
3	A₁	1832	1731	41.15
4	A₁	1511	1427	2.45
5	A₁	940	888	2.71
6	B₁	1027	970	26.43
7	B₁	649	613	21.90
8	B₁	219	207	0.35
9	B₂	3227	3049	4.76
10	B₂	1083	1023	2.68
11	B₂	460	434	12.04
12	B₂	149i	141i	17.44

Atom	y (Å)	z (Å)
C1	0.000	-1.871
C2	0.000	-0.555
C3	0.000	0.722
O4	0.000	1.887
H5	0.922	-2.440
H6	-0.922	-2.440

	C1	C2	C3	O4	H5	H6
C1		1.3160	2.5928	3.7582	1.0833	1.0833
C2	1.3160		1.2769	2.4422	2.0984	2.0984
C3	2.5928	1.2769		1.1653	3.2935	3.2935
O4	3.7582	2.4422	1.1653		4.4243	4.4243
H5	1.0833	2.0984	3.2935	4.4243		1.8436
H6	1.0833	2.0984	3.2935	4.4243	1.8436

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP3/cc-pVTZ

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	121.689
C2	C1	H6	121.689	C2	C3	O4	180.000
H5	C1	H6	116.622

	hartrees
Energy at 0K	-190.296094
Energy at 298.15K
HF Energy	-189.606363
Nuclear repulsion energy	88.979113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3060	4.56
2	A'	3158	2983	19.11
3	A'	2289	2162	1039.87
4	A'	1798	1698	10.16
5	A'	1512	1429	1.45
6	A'	1093	1032	25.77
7	A'	963	909	1.31
8	A'	515	486	13.23
9	A'	167	158	23.30
10	A"	1035	978	26.40
11	A"	716	676	14.48
12	A"	273	258	2.29

Atom	x (Å)	y (Å)
C1	1.002	-1.516
C2	0.000	-0.651
C3	-0.339	0.607
O4	-0.854	1.644
H5	2.040	-1.206
H6	0.816	-2.582

	C1	C2	C3	O4	H5	H6
C1		1.3241	2.5114	3.6651	1.0833	1.0819
C2	1.3241		1.3027	2.4486	2.1141	2.0968
C3	2.5114	1.3027		1.1578	2.9911	3.3920
O4	3.6651	2.4486	1.1578		4.0617	4.5443
H5	1.0833	2.1141	2.9911	4.0617		1.8415
H6	1.0819	2.0968	3.3920	4.5443	1.8415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	145.916	C2	C1	H5	122.532
C2	C1	H6	120.929	C2	C3	O4	168.694
H5	C1	H6	116.540

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP3/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)