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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	-188.871305
Energy at 298.15K
HF Energy	-188.475291
Nuclear repulsion energy	87.213999

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	3108	2957	26.92	173.25	0.11	0.20
2	A₁	2286	2175	425.51	14.29	0.34	0.51
3	A₁	1730	1646	7.74	12.14	0.44	0.61
4	A₁	1566	1490	7.28	22.76	0.53	0.69
5	A₁	902	858	1.05	29.95	0.30	0.46
6	B₁	1044	993	25.92	0.00	0.75	0.86
7	B₁	722	687	18.58	1.90	0.75	0.86
8	B₁	202	192	1.03	4.23	0.75	0.86
9	B₂	3173	3019	16.50	110.92	0.75	0.86
10	B₂	1142	1087	1.14	0.03	0.75	0.86
11	B₂	476	453	13.28	0.93	0.75	0.86
12	B₂	197i	187i	20.72	0.35	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.893
C2	0.000	-0.566
C3	0.000	0.715
O4	0.000	1.927
H5	0.921	-2.478
H6	-0.921	-2.478

	C1	C2	C3	O4	H5	H6
C1		1.3264	2.6074	3.8199	1.0916	1.0916
C2	1.3264		1.2809	2.4935	2.1225	2.1225
C3	2.6074	1.2809		1.2125	3.3233	3.3233
O4	3.8199	2.4935	1.2125		4.5009	4.5009
H5	1.0916	2.1225	3.3233	4.5009		1.8422
H6	1.0916	2.1225	3.3233	4.5009	1.8422

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2/3-21G*

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	122.454
C2	C1	H6	122.454	C2	C3	O4	180.000
H5	C1	H6	115.092

	hartrees
Energy at 0K	-188.872732
Energy at 298.15K
HF Energy	-188.471633
Nuclear repulsion energy	87.379914

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'	3189	3034	15.47	109.44	0.65	0.79
2	A'	3113	2961	25.26	140.76	0.12	0.21
3	A'	2210	2102	429.41	20.70	0.37	0.54
4	A'	1719	1636	5.28	9.67	0.48	0.65
5	A'	1567	1491	4.93	21.42	0.54	0.70
6	A'	1129	1074	12.85	3.15	0.12	0.22
7	A'	920	875	0.91	27.20	0.24	0.39
8	A'	518	493	14.27	3.48	0.61	0.75
9	A'	189	179	18.69	3.55	0.70	0.82
10	A"	1031	981	28.50	0.21	0.75	0.86
11	A"	746	710	12.50	2.85	0.75	0.86
12	A"	276	262	0.81	6.20	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.906	-1.617
C2	0.000	-0.640
C3	-0.314	0.621
O4	-0.769	1.739
H5	1.982	-1.432
H6	0.616	-2.667

	C1	C2	C3	O4	H5	H6
C1		1.3328	2.5492	3.7512	1.0922	1.0893
C2	1.3328		1.2993	2.5001	2.1349	2.1190
C3	2.5492	1.2993		1.2072	3.0803	3.4173
O4	3.7512	2.5001	1.2072		4.1986	4.6189
H5	1.0922	2.1349	3.0803	4.1986		1.8419
H6	1.0893	2.1190	3.4173	4.6189	1.8419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	151.146	C2	C1	H5	123.068
C2	C1	H6	121.732	C2	C3	O4	171.808
H5	C1	H6	115.200

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)