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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	-190.191036
Energy at 298.15K
HF Energy	-189.598603
Nuclear repulsion energy	88.213450

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	3133	2970	30.08	213.39	0.13	0.23
2	A₁	2323	2202	766.11	45.40	0.42	0.60
3	A₁	1779	1687	18.21	11.05	0.51	0.68
4	A₁	1514	1436	3.82	17.38	0.57	0.73
5	A₁	917	870	2.22	43.20	0.22	0.37
6	B₁	983	932	26.20	0.18	0.75	0.86
7	B₁	590	559	20.29	0.44	0.75	0.86
8	B₁	174	165	1.31	1.92	0.75	0.86
9	B₂	3212	3045	8.20	119.32	0.75	0.86
10	B₂	1076	1020	2.37	0.21	0.75	0.86
11	B₂	429	407	8.81	1.46	0.75	0.86
12	B₂	235i	223i	26.61	0.46	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.878
C2	0.000	-0.558
C3	0.000	0.719
O4	0.000	1.900
H5	0.923	-2.453
H6	-0.923	-2.453

	C1	C2	C3	O4	H5	H6
C1		1.3200	2.5971	3.7781	1.0873	1.0873
C2	1.3200		1.2771	2.4581	2.1079	2.1079
C3	2.5971	1.2771		1.1810	3.3038	3.3038
O4	3.7781	2.4581	1.1810		4.4500	4.4500
H5	1.0873	2.1079	3.3038	4.4500		1.8453
H6	1.0873	2.1079	3.3038	4.4500	1.8453

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2/TZVP

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	121.944
C2	C1	H6	121.944	C2	C3	O4	180.000
H5	C1	H6	116.112

	hartrees
Energy at 0K	-190.194955
Energy at 298.15K
HF Energy	-189.596067
Nuclear repulsion energy	88.580226

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'	3235	3067	6.79	105.44	0.67	0.80
2	A'	3143	2979	26.64	153.79	0.14	0.24
3	A'	2204	2089	742.76	61.27	0.50	0.67
4	A'	1725	1636	6.02	3.66	0.72	0.84
5	A'	1522	1443	1.08	16.03	0.53	0.69
6	A'	1104	1046	25.41	7.72	0.05	0.10
7	A'	953	904	1.73	40.30	0.14	0.25
8	A'	525	498	10.44	6.14	0.57	0.72
9	A'	205	195	20.77	5.55	0.72	0.84
10	A"	1016	963	25.31	0.83	0.75	0.86
11	A"	698	661	8.41	1.16	0.75	0.86
12	A"	270	256	3.87	3.59	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.134	-1.792
C2	-0.402	-0.571
C3	0.000	0.678
O4	0.112	1.845
H5	1.207	-1.972
H6	-0.495	-2.675

	C1	C2	C3	O4	H5	H6
C1		1.3335	2.4735	3.6372	1.0876	1.0845
C2	1.3335		1.3124	2.4706	2.1338	2.1058
C3	2.4735	1.3124		1.1726	2.9121	3.3893
O4	3.6372	2.4706	1.1726		3.9714	4.5608
H5	1.0876	2.1338	2.9121	3.9714		1.8415
H6	1.0845	2.1058	3.3893	4.5608	1.8415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	138.404	C2	C1	H5	123.286
C2	C1	H6	120.777	C2	C3	O4	167.624
H5	C1	H6	115.937

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)