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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	-190.158654
Energy at 298.15K
HF Energy	-189.559023
Nuclear repulsion energy	87.254130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3120	3120	30.68	230.94	0.10	0.19
2	A₁	2290	2290	792.23	58.00	0.51	0.68
3	A₁	1752	1752	22.40	13.01	0.64	0.78
4	A₁	1478	1478	3.21	12.82	0.55	0.71
5	A₁	903	903	2.55	52.55	0.14	0.25
6	B₁	1031	1031	23.37	1.28	0.75	0.86
7	B₁	611	611	13.67	0.00	0.75	0.86
8	B₁	185	185	0.92	1.08	0.75	0.86
9	B₂	3210	3210	5.27	125.91	0.75	0.86
10	B₂	1051	1051	2.52	0.00	0.75	0.86
11	B₂	448	448	5.13	1.85	0.75	0.86
12	B₂	232i	232i	17.65	0.44	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.901
C2	0.000	-0.564
C3	0.000	0.730
O4	0.000	1.921
H5	0.932	-2.479
H6	-0.932	-2.479

	C1	C2	C3	O4	H5	H6
C1		1.3369	2.6312	3.8216	1.0967	1.0967
C2	1.3369		1.2943	2.4847	2.1298	2.1298
C3	2.6312	1.2943		1.1904	3.3420	3.3420
O4	3.8216	2.4847	1.1904		4.4974	4.4974
H5	1.0967	2.1298	3.3420	4.4974		1.8638
H6	1.0967	2.1298	3.3420	4.4974	1.8638

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2=FULL/daug-cc-pVDZ

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	121.819
C2	C1	H6	121.819	C2	C3	O4	180.000
H5	C1	H6	116.362

	hartrees
Energy at 0K	-190.163147
Energy at 298.15K
HF Energy	-189.558711
Nuclear repulsion energy	87.685479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3235	3235	4.30	96.93	0.70	0.83
2	A'	3135	3135	26.71	164.88	0.10	0.18
3	A'	2160	2160	765.46	77.46	0.53	0.69
4	A'	1693	1693	4.71	3.81	0.64	0.78
5	A'	1480	1480	1.72	11.67	0.59	0.74
6	A'	1076	1076	29.57	7.21	0.03	0.06
7	A'	943	943	1.76	47.49	0.10	0.18
8	A'	525	525	8.81	5.03	0.73	0.84
9	A'	207	207	20.75	4.70	0.73	0.84
10	A"	1034	1034	24.40	1.22	0.75	0.86
11	A"	715	715	4.84	0.05	0.75	0.86
12	A"	293	293	3.35	2.04	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.145	-1.803
C2	-0.431	-0.580
C3	0.000	0.682
O4	0.120	1.858
H5	1.231	-1.953
H6	-0.473	-2.705

	C1	C2	C3	O4	H5	H6
C1		1.3517	2.4892	3.6604	1.0966	1.0940
C2	1.3517		1.3337	2.4990	2.1563	2.1260
C3	2.4892	1.3337		1.1815	2.9090	3.4205
O4	3.6604	2.4990	1.1815		3.9697	4.6014
H5	1.0966	2.1563	2.9090	3.9697		1.8627
H6	1.0940	2.1260	3.4205	4.6014	1.8627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	135.911	C2	C1	H5	123.124
C2	C1	H6	120.380	C2	C3	O4	166.959
H5	C1	H6	116.496

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2=FULL/daug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)