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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	-190.194295
Energy at 298.15K
HF Energy	-189.557691
Nuclear repulsion energy	86.964490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3086	3086
2	A₁	2243	2243
3	A₁	1719	1719
4	A₁	1463	1463
5	A₁	900	900
6	B₁	996	996
7	B₁	591	591
8	B₁	171	171
9	B₂	3173	3173
10	B₂	1041	1041
11	B₂	418	418
12	B₂	234i	234i

Atom	y (Å)	z (Å)
C1	0.000	-1.909
C2	0.000	-0.565
C3	0.000	0.734
O4	0.000	1.927
H5	0.936	-2.486
H6	-0.936	-2.486

	C1	C2	C3	O4	H5	H6
C1		1.3438	2.6425	3.8354	1.0997	1.0997
C2	1.3438		1.2988	2.4916	2.1370	2.1370
C3	2.6425	1.2988		1.1928	3.3532	3.3532
O4	3.8354	2.4916	1.1928		4.5109	4.5109
H5	1.0997	2.1370	3.3532	4.5109		1.8719
H6	1.0997	2.1370	3.3532	4.5109	1.8719

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: QCISD(T)/daug-cc-pVDZ

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	121.670
C2	C1	H6	121.670	C2	C3	O4	180.000
H5	C1	H6	116.660

	hartrees
Energy at 0K	-190.198723
Energy at 298.15K
HF Energy	-189.557550
Nuclear repulsion energy	87.376340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3194	3194
2	A'	3101	3101
3	A'	2094	2094
4	A'	1668	1668
5	A'	1464	1464
6	A'	1058	1058
7	A'	920	920
8	A'	501	501
9	A'	203	203
10	A"	999	999
11	A"	700	700
12	A"	275	275

Atom	x (Å)	y (Å)
C1	0.179	-1.810
C2	-0.415	-0.589
C3	0.000	0.688
O4	0.072	1.867
H5	1.270	-1.947
H6	-0.430	-2.723

	C1	C2	C3	O4	H5	H6
C1		1.3577	2.5037	3.6784	1.0995	1.0974
C2	1.3577		1.3426	2.5042	2.1643	2.1335
C3	2.5037	1.3426		1.1818	2.9246	3.4372
O4	3.6784	2.5042	1.1818		3.9978	4.6171
H5	1.0995	2.1643	2.9246	3.9978		1.8685
H6	1.0974	2.1335	3.4372	4.6171	1.8685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	135.999	C2	C1	H5	123.147
C2	C1	H6	120.317	C2	C3	O4	165.472
H5	C1	H6	116.536

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: QCISD(T)/daug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)