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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	-190.221122
Energy at 298.15K
HF Energy	-189.581518
Nuclear repulsion energy	87.778314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3092	2982
2	A₁	2287	2206
3	A₁	1752	1690
4	A₁	1486	1434
5	A₁	901	869
6	B₁	976	941
7	B₁	627	605
8	B₁	205	198
9	B₂	3168	3056
10	B₂	1064	1027
11	B₂	445	429
12	B₂	173i	167i

Atom	y (Å)	z (Å)
C1	0.000	-1.890
C2	0.000	-0.559
C3	0.000	0.727
O4	0.000	1.908
H5	0.929	-2.466
H6	-0.929	-2.466

	C1	C2	C3	O4	H5	H6
C1		1.3313	2.6169	3.7985	1.0929	1.0929
C2	1.3313		1.2857	2.4672	2.1214	2.1214
C3	2.6169	1.2857		1.1815	3.3252	3.3252
O4	3.7985	2.4672	1.1815		4.4719	4.4719
H5	1.0929	2.1214	3.3252	4.4719		1.8577
H6	1.0929	2.1214	3.3252	4.4719	1.8577

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD(T)/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	121.801
C2	C1	H6	121.801	C2	C3	O4	180.000
H5	C1	H6	116.398

	hartrees
Energy at 0K	-190.223731
Energy at 298.15K
HF Energy	-189.579718
Nuclear repulsion energy	88.095468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3191	3078
2	A'	3105	2995
3	A'	2162	2085
4	A'	1696	1636
5	A'	1488	1435
6	A'	1074	1036
7	A'	926	893
8	A'	500	483
9	A'	191	184
10	A"	981	946
11	A"	706	681
12	A"	271	262

Atom	x (Å)	y (Å)
C1	0.158	-1.806
C2	-0.391	-0.578
C3	0.000	0.688
O4	0.080	1.857
H5	1.236	-1.981
H6	-0.475	-2.695

	C1	C2	C3	O4	H5	H6
C1		1.3448	2.4988	3.6636	1.0926	1.0904
C2	1.3448		1.3247	2.4797	2.1478	2.1183
C3	2.4988	1.3247		1.1716	2.9407	3.4156
O4	3.6636	2.4797	1.1716		4.0077	4.5850
H5	1.0926	2.1478	2.9407	4.0077		1.8537
H6	1.0904	2.1183	3.4156	4.5850	1.8537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	138.798	C2	C1	H5	123.242
C2	C1	H6	120.520	C2	C3	O4	166.747
H5	C1	H6	116.238

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD(T)/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)