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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	-190.204181
Energy at 298.15K
HF Energy	-189.599661
Nuclear repulsion energy	88.456899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3139	2996	26.74
2	A₁	2339	2232	917.76
3	A₁	1802	1719	42.12
4	A₁	1518	1449	5.21
5	A₁	930	888	3.41
6	B₁	987	942	25.15
7	B₁	596	568	25.88
8	B₁	170	162	1.20
9	B₂	3215	3068	8.05
10	B₂	1080	1031	3.21
11	B₂	426	406	11.29
12	B₂	200i	191i	24.47

Atom	y (Å)	z (Å)
C1	0.000	-1.874
C2	0.000	-0.556
C3	0.000	0.721
O4	0.000	1.894
H5	0.923	-2.447
H6	-0.923	-2.447

	C1	C2	C3	O4	H5	H6
C1		1.3182	2.5947	3.7681	1.0863	1.0863
C2	1.3182		1.2765	2.4499	2.1042	2.1042
C3	2.5947	1.2765		1.1734	3.2992	3.2992
O4	3.7681	2.4499	1.1734		4.4378	4.4378
H5	1.0863	2.1042	3.2992	4.4378		1.8463
H6	1.0863	2.1042	3.2992	4.4378	1.8463

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD/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	121.815
C2	C1	H6	121.815	C2	C3	O4	180.000
H5	C1	H6	116.370

	hartrees
Energy at 0K	-190.206196
Energy at 298.15K
HF Energy	-189.598266
Nuclear repulsion energy	88.739556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3081	7.56
2	A'	3145	3001	24.89
3	A'	2233	2131	972.99
4	A'	1772	1691	11.51
5	A'	1524	1454	2.27
6	A'	1095	1045	28.34
7	A'	954	910	1.29
8	A'	501	478	12.86
9	A'	183	175	25.26
10	A"	1006	960	24.46
11	A"	691	660	15.06
12	A"	253	242	2.57

Atom	x (Å)	y (Å)
C1	1.031	-1.495
C2	0.000	-0.660
C3	-0.347	0.598
O4	-0.881	1.634
H5	2.064	-1.158
H6	0.878	-2.569

	C1	C2	C3	O4	H5	H6
C1		1.3267	2.5059	3.6667	1.0868	1.0844
C2	1.3267		1.3050	2.4569	2.1232	2.1014
C3	2.5059	1.3050		1.1652	2.9826	3.3959
O4	3.6667	2.4569	1.1652		4.0580	4.5560
H5	1.0868	2.1232	2.9826	4.0580		1.8426
H6	1.0844	2.1014	3.3959	4.5560	1.8426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	144.426	C2	C1	H5	122.912
C2	C1	H6	120.956	C2	C3	O4	168.104
H5	C1	H6	116.132

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)