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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	-190.373306
Energy at 298.15K
HF Energy	-189.607955
Nuclear repulsion energy	88.499686

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	3132	2980	28.22	223.13	0.10	0.18
2	A₁	2315	2203	821.95	55.81	0.50	0.67
3	A₁	1780	1694	23.17	11.56	0.64	0.78
4	A₁	1505	1432	2.25	11.93	0.54	0.70
5	A₁	918	874	2.36	50.62	0.14	0.25
6	B₁	1037	987	23.13	1.19	0.75	0.86
7	B₁	649	618	14.93	0.01	0.75	0.86
8	B₁	220	209	0.47	1.05	0.75	0.86
9	B₂	3189	3034	3.82	120.77	0.75	0.86
10	B₂	1086	1034	2.49	0.00	0.75	0.86
11	B₂	460	437	6.22	1.90	0.75	0.86
12	B₂	180i	171i	16.27	0.37	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.872
C2	0.000	-0.557
C3	0.000	0.718
O4	0.000	1.894
H5	0.920	-2.445
H6	-0.920	-2.445

	C1	C2	C3	O4	H5	H6
C1		1.3154	2.5901	3.7662	1.0833	1.0833
C2	1.3154		1.2747	2.4508	2.1000	2.1000
C3	2.5901	1.2747		1.1761	3.2936	3.2936
O4	3.7662	2.4508	1.1761		4.4351	4.4351
H5	1.0833	2.1000	3.2936	4.4351		1.8393
H6	1.0833	2.1000	3.2936	4.4351	1.8393

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2=FULL/aug-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	121.903
C2	C1	H6	121.903	C2	C3	O4	180.000
H5	C1	H6	116.193

	hartrees
Energy at 0K	-190.375443
Energy at 298.15K
HF Energy	-189.607183
Nuclear repulsion energy	88.809518

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'	3214	3058	3.93	103.48	0.63	0.77
2	A'	3144	2991	25.08	167.78	0.11	0.20
3	A'	2222	2114	808.59	71.19	0.53	0.69
4	A'	1742	1658	5.59	4.31	0.73	0.85
5	A'	1503	1430	1.33	11.12	0.59	0.74
6	A'	1085	1032	23.09	4.89	0.03	0.05
7	A'	952	906	1.88	46.82	0.11	0.19
8	A'	522	497	10.39	4.05	0.74	0.85
9	A'	184	175	21.22	4.29	0.74	0.85
10	A"	1039	989	23.44	1.20	0.75	0.86
11	A"	713	678	7.31	0.06	0.75	0.86
12	A"	292	278	2.38	1.82	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.068	-1.459
C2	0.000	-0.672
C3	-0.367	0.577
O4	-0.906	1.616
H5	2.079	-1.072
H6	0.964	-2.534

	C1	C2	C3	O4	H5	H6
C1		1.3263	2.4908	3.6531	1.0831	1.0805
C2	1.3263		1.3020	2.4602	2.1174	2.0970
C3	2.4908	1.3020		1.1696	2.9504	3.3843
O4	3.6531	2.4602	1.1696		4.0164	4.5514
H5	1.0831	2.1174	2.9504	4.0164		1.8393
H6	1.0805	2.0970	3.3843	4.5514	1.8393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	142.780	C2	C1	H5	122.675
C2	C1	H6	120.878	C2	C3	O4	168.984
H5	C1	H6	116.447

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)