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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	-190.147183
Energy at 298.15K
HF Energy	-189.558694
Nuclear repulsion energy	87.181242

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	3115	3115	30.75	231.31	0.10	0.19
2	A₁	2285	2285	790.90	58.17	0.51	0.68
3	A₁	1748	1748	22.17	13.15	0.64	0.78
4	A₁	1477	1477	3.28	12.89	0.55	0.71
5	A₁	901	901	2.55	52.59	0.14	0.25
6	B₁	1026	1026	23.44	1.28	0.75	0.86
7	B₁	606	606	13.54	0.00	0.75	0.86
8	B₁	182	182	0.94	1.09	0.75	0.86
9	B₂	3205	3205	5.34	126.16	0.75	0.86
10	B₂	1052	1052	2.54	0.00	0.75	0.86
11	B₂	442	442	4.84	1.83	0.75	0.86
12	B₂	239i	239i	17.91	0.47	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.903
C2	0.000	-0.564
C3	0.000	0.731
O4	0.000	1.922
H5	0.933	-2.481
H6	-0.933	-2.481

	C1	C2	C3	O4	H5	H6
C1		1.3381	2.6335	3.8248	1.0976	1.0976
C2	1.3381		1.2954	2.4867	2.1314	2.1314
C3	2.6335	1.2954		1.1913	3.3446	3.3446
O4	3.8248	2.4867	1.1913		4.5009	4.5009
H5	1.0976	2.1314	3.3446	4.5009		1.8658
H6	1.0976	2.1314	3.3446	4.5009	1.8658

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2/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	121.795
C2	C1	H6	121.795	C2	C3	O4	180.000
H5	C1	H6	116.411

	hartrees
Energy at 0K	-190.152010
Energy at 298.15K
HF Energy	-189.558306
Nuclear repulsion energy	87.619913

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'	3230	3230	4.33	96.56	0.70	0.83
2	A'	3131	3131	26.71	164.09	0.10	0.18
3	A'	2151	2151	761.36	78.17	0.53	0.69
4	A'	1688	1688	4.64	3.75	0.62	0.77
5	A'	1479	1479	1.78	11.79	0.59	0.74
6	A'	1076	1076	30.14	7.24	0.03	0.06
7	A'	941	941	1.79	47.52	0.10	0.18
8	A'	526	526	8.70	5.14	0.73	0.84
9	A'	210	210	20.53	4.67	0.73	0.84
10	A"	1031	1031	24.47	1.21	0.75	0.86
11	A"	714	714	4.62	0.06	0.75	0.86
12	A"	293	293	3.40	2.06	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.150	-1.802
C2	-0.435	-0.582
C3	0.000	0.682
O4	0.117	1.858
H5	1.238	-1.945
H6	-0.462	-2.709

	C1	C2	C3	O4	H5	H6
C1		1.3533	2.4878	3.6599	1.0974	1.0949
C2	1.3533		1.3362	2.5014	2.1587	2.1275
C3	2.4878	1.3362		1.1822	2.9039	3.4220
O4	3.6599	2.5014	1.1822		3.9650	4.6037
H5	1.0974	2.1587	2.9039	3.9650		1.8645
H6	1.0949	2.1275	3.4220	4.6037	1.8645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	135.342	C2	C1	H5	123.147
C2	C1	H6	120.322	C2	C3	O4	166.647
H5	C1	H6	116.531

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2/daug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)