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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	-190.236972
Energy at 298.15K
HF Energy	-189.578880
Nuclear repulsion energy	88.046569

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	3121	2956	29.49	195.15	0.13	0.24
2	A₁	2334	2210	714.23	35.20	0.35	0.52
3	A₁	1781	1687	12.34	11.33	0.40	0.57
4	A₁	1507	1427	2.55	18.23	0.52	0.69
5	A₁	913	865	2.32	36.98	0.26	0.42
6	B₁	1007	954	27.30	0.13	0.75	0.86
7	B₁	650	616	21.27	0.65	0.75	0.86
8	B₁	218	207	1.03	2.62	0.75	0.86
9	B₂	3202	3032	10.70	123.17	0.75	0.86
10	B₂	1083	1026	1.13	0.18	0.75	0.86
11	B₂	475	450	12.42	1.46	0.75	0.86
12	B₂	168i	159i	21.35	0.25	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.882
C2	0.000	-0.558
C3	0.000	0.723
O4	0.000	1.903
H5	0.924	-2.461
H6	-0.924	-2.461

	C1	C2	C3	O4	H5	H6
C1		1.3242	2.6053	3.7855	1.0904	1.0904
C2	1.3242		1.2810	2.4613	2.1153	2.1153
C3	2.6053	1.2810		1.1802	3.3152	3.3152
O4	3.7855	2.4613	1.1802		4.4607	4.4607
H5	1.0904	2.1153	3.3152	4.4607		1.8487
H6	1.0904	2.1153	3.3152	4.4607	1.8487

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2=FULL/6-311G*

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	122.035
C2	C1	H6	122.035	C2	C3	O4	180.000
H5	C1	H6	115.930

	hartrees
Energy at 0K	-190.239649
Energy at 298.15K
HF Energy	-189.577127
Nuclear repulsion energy	88.392603

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'	3227	3056	8.94	104.25	0.67	0.80
2	A'	3134	2968	26.91	137.28	0.14	0.25
3	A'	2219	2102	684.51	48.20	0.41	0.59
4	A'	1724	1632	6.50	3.39	0.60	0.75
5	A'	1513	1433	1.30	16.19	0.56	0.71
6	A'	1102	1043	21.61	6.25	0.07	0.14
7	A'	947	897	2.00	33.84	0.18	0.31
8	A'	530	502	10.81	5.08	0.59	0.74
9	A'	195	185	20.82	5.42	0.73	0.84
10	A"	1012	958	30.71	0.23	0.75	0.86
11	A"	722	684	9.19	1.28	0.75	0.86
12	A"	288	272	3.43	4.45	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.124	-1.798
C2	-0.408	-0.570
C3	0.000	0.682
O4	0.128	1.847
H5	1.198	-1.986
H6	-0.513	-2.680

	C1	C2	C3	O4	H5	H6
C1		1.3386	2.4832	3.6450	1.0904	1.0878
C2	1.3386		1.3165	2.4752	2.1411	2.1127
C3	2.4832	1.3165		1.1719	2.9243	3.4007
O4	3.6450	2.4752	1.1719		3.9792	4.5718
H5	1.0904	2.1411	2.9243	3.9792		1.8466
H6	1.0878	2.1127	3.4007	4.5718	1.8466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	138.536	C2	C1	H5	123.317
C2	C1	H6	120.741	C2	C3	O4	168.197
H5	C1	H6	115.942

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)