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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	-190.382475
Energy at 298.15K
HF Energy	-189.614074
Nuclear repulsion energy	88.652722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	3130	21.97
2	A₁	2335	2335	955.04
3	A₁	1806	1806	41.51
4	A₁	1514	1514	2.96
5	A₁	929	929	2.99
6	B₁	1031	1031	24.20
7	B₁	654	654	23.78
8	B₁	221	221	0.44
9	B₂	3205	3205	4.49
10	B₂	1088	1088	3.03
11	B₂	462	462	11.30
12	B₂	113i	113i	16.72

Atom	y (Å)	z (Å)
C1	0.000	-1.871
C2	0.000	-0.555
C3	0.000	0.721
O4	0.000	1.889
H5	0.921	-2.441
H6	-0.921	-2.441

	C1	C2	C3	O4	H5	H6
C1		1.3157	2.5921	3.7607	1.0827	1.0827
C2	1.3157		1.2764	2.4450	2.0980	2.0980
C3	2.5921	1.2764		1.1686	3.2929	3.2929
O4	3.7607	2.4450	1.1686		4.4270	4.4270
H5	1.0827	2.0980	3.2929	4.4270		1.8417
H6	1.0827	2.0980	3.2929	4.4270	1.8417

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD=FULL/Def2TZVPP

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	121.730
C2	C1	H6	121.730	C2	C3	O4	180.000
H5	C1	H6	116.539

	hartrees
Energy at 0K	-190.383425
Energy at 298.15K
HF Energy	-189.613643
Nuclear repulsion energy	88.916387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3215	4.50
2	A'	3136	3136	21.51
3	A'	2236	2236	1007.24
4	A'	1775	1775	10.26
5	A'	1514	1514	1.78
6	A'	1092	1092	27.37
7	A'	952	952	1.66
8	A'	515	515	12.91
9	A'	161	161	25.65
10	A"	1039	1039	24.23
11	A"	710	710	14.79
12	A"	271	271	2.09

Atom	x (Å)	y (Å)
C1	1.010	-1.510
C2	0.000	-0.654
C3	-0.343	0.603
O4	-0.861	1.642
H5	2.045	-1.190
H6	0.836	-2.577

	C1	C2	C3	O4	H5	H6
C1		1.3241	2.5091	3.6654	1.0826	1.0811
C2	1.3241		1.3032	2.4521	2.1139	2.0965
C3	2.5091	1.3032		1.1608	2.9859	3.3913
O4	3.6654	2.4521	1.1608		4.0576	4.5471
H5	1.0826	2.1139	2.9859	4.0576		1.8396
H6	1.0811	2.0965	3.3913	4.5471	1.8396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	145.503	C2	C1	H5	122.567
C2	C1	H6	120.973	C2	C3	O4	168.713
H5	C1	H6	116.460

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD=FULL/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)