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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	-33.784774
Energy at 298.15K
HF Energy	-33.229409
Nuclear repulsion energy	43.958090

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	3117	2970	32.18	204.51	0.13	0.23
2	A₁	2265	2159	743.47	45.59	0.36	0.53
3	A₁	1734	1652	17.42	13.50	0.41	0.58
4	A₁	1500	1429	4.81	17.90	0.53	0.69
5	A₁	895	853	2.80	43.72	0.24	0.38
6	B₁	990	943	30.20	0.23	0.75	0.86
7	B₁	643	613	20.13	0.96	0.75	0.86
8	B₁	259	247	0.33	2.58	0.75	0.86
9	B₂	3206	3054	11.30	119.05	0.75	0.86
10	B₂	1071	1021	1.88	0.39	0.75	0.86
11	B₂	421	401	9.46	1.89	0.75	0.86
12	B₂	135i	129i	25.50	0.43	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.901
C2	0.000	-0.566
C3	0.000	0.725
O4	0.000	1.925
H5	0.928	-2.477
H6	-0.928	-2.477

	C1	C2	C3	O4	H5	H6
C1		1.3356	2.6267	3.8265	1.0923	1.0923
C2	1.3356		1.2911	2.4909	2.1247	2.1247
C3	2.6267	1.2911		1.1998	3.3341	3.3341
O4	3.8265	2.4909	1.1998		4.4989	4.4989
H5	1.0923	2.1247	3.3341	4.4989		1.8566
H6	1.0923	2.1247	3.3341	4.4989	1.8566

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2/CEP-121G*

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	121.798
C2	C1	H6	121.798	C2	C3	O4	180.000
H5	C1	H6	116.403

	hartrees
Energy at 0K	-33.789812
Energy at 298.15K
HF Energy	-33.227054
Nuclear repulsion energy	44.231979

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'	3237	3085	8.50	97.88	0.67	0.80
2	A'	3135	2987	27.00	134.46	0.14	0.25
3	A'	2107	2008	700.22	64.86	0.46	0.63
4	A'	1663	1585	6.87	2.83	0.69	0.81
5	A'	1503	1433	2.03	17.06	0.53	0.70
6	A'	1094	1043	29.32	7.77	0.08	0.15
7	A'	927	884	2.44	39.54	0.14	0.25
8	A'	527	502	7.32	6.88	0.65	0.79
9	A'	220	210	20.46	4.97	0.75	0.86
10	A"	1005	958	34.46	0.35	0.75	0.86
11	A"	714	680	4.44	1.26	0.75	0.86
12	A"	276	263	4.35	4.95	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.186	-1.787
C2	-0.453	-0.592
C3	0.000	0.671
O4	0.090	1.856
H5	1.273	-1.891
H6	-0.388	-2.712

	C1	C2	C3	O4	H5	H6
C1		1.3549	2.4649	3.6443	1.0918	1.0890
C2	1.3549		1.3423	2.5081	2.1604	2.1207
C3	2.4649	1.3423		1.1886	2.8609	3.4053
O4	3.6443	2.5081	1.1886		3.9297	4.5932
H5	1.0918	2.1604	2.8609	3.9297		1.8529
H6	1.0890	2.1207	3.4053	4.5932	1.8529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	132.087	C2	C1	H5	123.650
C2	C1	H6	120.007	C2	C3	O4	164.582
H5	C1	H6	116.342

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2/CEP-121G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)