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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	-190.349976
Energy at 298.15K
HF Energy	-189.605648
Nuclear repulsion energy	88.499026

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	3141	2982	26.57	204.22	0.12	0.21
2	A₁	2334	2216	756.85	40.88	0.38	0.55
3	A₁	1785	1695	16.93	9.72	0.44	0.61
4	A₁	1507	1430	2.01	14.56	0.54	0.70
5	A₁	920	874	2.18	39.72	0.24	0.38
6	B₁	1040	987	23.58	0.57	0.75	0.86
7	B₁	638	606	17.29	0.30	0.75	0.86
8	B₁	219	208	0.60	2.20	0.75	0.86
9	B₂	3203	3041	5.32	114.92	0.75	0.86
10	B₂	1082	1028	2.09	0.08	0.75	0.86
11	B₂	461	437	8.98	1.73	0.75	0.86
12	B₂	193i	183i	18.85	0.24	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.872
C2	0.000	-0.557
C3	0.000	0.717
O4	0.000	1.894
H5	0.919	-2.443
H6	-0.919	-2.443

	C1	C2	C3	O4	H5	H6
C1		1.3153	2.5894	3.7666	1.0820	1.0820
C2	1.3153		1.2741	2.4513	2.0980	2.0980
C3	2.5894	1.2741		1.1772	3.2910	3.2910
O4	3.7666	2.4513	1.1772		4.4335	4.4335
H5	1.0820	2.0980	3.2910	4.4335		1.8386
H6	1.0820	2.0980	3.2910	4.4335	1.8386

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2=FULL/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	121.828
C2	C1	H6	121.828	C2	C3	O4	180.000
H5	C1	H6	116.345

	hartrees
Energy at 0K	-190.352364
Energy at 298.15K
HF Energy	-189.604840
Nuclear repulsion energy	88.823096

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'	3224	3061	4.74	101.55	0.67	0.80
2	A'	3154	2994	24.53	153.59	0.12	0.22
3	A'	2236	2123	738.67	52.94	0.43	0.61
4	A'	1746	1657	5.30	3.01	0.66	0.80
5	A'	1511	1434	1.23	13.60	0.57	0.72
6	A'	1098	1043	21.64	5.02	0.07	0.13
7	A'	955	906	1.84	36.66	0.16	0.28
8	A'	530	503	10.98	4.60	0.70	0.82
9	A'	188	178	20.26	4.86	0.75	0.86
10	A"	1058	1005	23.48	0.73	0.75	0.86
11	A"	720	683	9.71	0.67	0.75	0.86
12	A"	291	276	2.71	3.15	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.078	-1.449
C2	0.000	-0.675
C3	-0.372	0.573
O4	-0.913	1.610
H5	2.084	-1.051
H6	0.987	-2.524

	C1	C2	C3	O4	H5	H6
C1		1.3265	2.4874	3.6495	1.0818	1.0797
C2	1.3265		1.3021	2.4609	2.1172	2.0964
C3	2.4874	1.3021		1.1701	2.9437	3.3824
O4	3.6495	2.4609	1.1701		4.0075	4.5504
H5	1.0818	2.1172	2.9437	4.0075		1.8369
H6	1.0797	2.0964	3.3824	4.5504	1.8369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	142.268	C2	C1	H5	122.748
C2	C1	H6	120.868	C2	C3	O4	169.051
H5	C1	H6	116.384

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)