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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	-190.210403
Energy at 298.15K
HF Energy	-189.556057
Nuclear repulsion energy	88.241530

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	3139	2965	20.37	175.48	0.11	0.20
2	A₁	2351	2220	696.65	31.83	0.33	0.49
3	A₁	1790	1691	8.46	10.33	0.36	0.53
4	A₁	1501	1418	3.47	18.07	0.49	0.66
5	A₁	922	871	2.44	36.07	0.25	0.40
6	B₁	1021	964	20.86	0.01	0.75	0.86
7	B₁	640	604	16.57	0.38	0.75	0.86
8	B₁	219	207	0.21	2.78	0.75	0.86
9	B₂	3219	3040	6.44	105.16	0.75	0.86
10	B₂	1079	1019	1.28	0.28	0.75	0.86
11	B₂	460	435	10.03	1.48	0.75	0.86
12	B₂	188i	177i	15.24	0.23	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.877
C2	0.000	-0.557
C3	0.000	0.720
O4	0.000	1.899
H5	0.922	-2.456
H6	-0.922	-2.456

	C1	C2	C3	O4	H5	H6
C1		1.3192	2.5963	3.7760	1.0890	1.0890
C2	1.3192		1.2772	2.4568	2.1105	2.1105
C3	2.5963	1.2772		1.1797	3.3067	3.3067
O4	3.7760	2.4568	1.1797		4.4518	4.4518
H5	1.0890	2.1105	3.3067	4.4518		1.8443
H6	1.0890	2.1105	3.3067	4.4518	1.8443

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2/6-31G(2df,p)

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	122.135
C2	C1	H6	122.135	C2	C3	O4	180.000
H5	C1	H6	115.730

	hartrees
Energy at 0K	-190.212395
Energy at 298.15K
HF Energy	-189.554635
Nuclear repulsion energy	88.498571

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'	3240	3060	5.33	91.79	0.69	0.81
2	A'	3152	2977	18.58	129.92	0.11	0.21
3	A'	2252	2127	663.55	42.95	0.35	0.52
4	A'	1745	1648	4.99	3.55	0.50	0.67
5	A'	1500	1417	1.14	15.97	0.53	0.69
6	A'	1086	1026	19.04	4.15	0.09	0.16
7	A'	949	896	1.64	32.58	0.20	0.33
8	A'	530	501	12.60	3.58	0.69	0.81
9	A'	178	168	18.22	3.88	0.75	0.86
10	A"	1028	971	21.13	0.08	0.75	0.86
11	A"	720	680	10.00	0.72	0.75	0.86
12	A"	287	271	2.76	4.36	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.063	-1.471
C2	0.000	-0.670
C3	-0.366	0.582
O4	-0.902	1.626
H5	2.087	-1.100
H6	0.951	-2.552

	C1	C2	C3	O4	H5	H6
C1		1.3310	2.5013	3.6677	1.0886	1.0867
C2	1.3310		1.3042	2.4667	2.1305	2.1084
C3	2.5013	1.3042		1.1736	2.9742	3.3991
O4	3.6677	2.4667	1.1736		4.0452	4.5702
H5	1.0886	2.1305	2.9742	4.0452		1.8432
H6	1.0867	2.1084	3.3991	4.5702	1.8432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	143.316	C2	C1	H5	123.089
C2	C1	H6	121.068	C2	C3	O4	169.153
H5	C1	H6	115.842

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)