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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	-190.338670
Energy at 298.15K
HF Energy	-189.602588
Nuclear repulsion energy	88.066273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3091	2948
2	A₁	2272	2167
3	A₁	1746	1665
4	A₁	1485	1416
5	A₁	902	860
6	B₁	988	942
7	B₁	624	595
8	B₁	207	198
9	B₂	3170	3024
10	B₂	1064	1015
11	B₂	438	418
12	B₂	168i	160i

Atom	y (Å)	z (Å)
C1	0.000	-1.884
C2	0.000	-0.558
C3	0.000	0.724
O4	0.000	1.902
H5	0.926	-2.456
H6	-0.926	-2.456

	C1	C2	C3	O4	H5	H6
C1		1.3260	2.6073	3.7861	1.0884	1.0884
C2	1.3260		1.2813	2.4601	2.1120	2.1120
C3	2.6073	1.2813		1.1788	3.3116	3.3116
O4	3.7861	2.4601	1.1788		4.4556	4.4556
H5	1.0884	2.1120	3.3116	4.4556		1.8517
H6	1.0884	2.1120	3.3116	4.4556	1.8517

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: QCISD(T)/6-311+G(3df,2p)

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	121.719
C2	C1	H6	121.719	C2	C3	O4	180.000
H5	C1	H6	116.562

	hartrees
Energy at 0K	-190.341061
Energy at 298.15K
HF Energy	-189.601732
Nuclear repulsion energy	88.398842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3190	3043
2	A'	3104	2960
3	A'	2154	2054
4	A'	1700	1621
5	A'	1482	1413
6	A'	1074	1024
7	A'	929	886
8	A'	503	479
9	A'	188	179
10	A"	999	953
11	A"	702	669
12	A"	273	261

Atom	x (Å)	y (Å)
C1	1.111	-1.431
C2	0.000	-0.686
C3	-0.374	0.576
O4	-0.948	1.595
H5	2.110	-0.999
H6	1.051	-2.515

	C1	C2	C3	O4	H5	H6
C1		1.3377	2.4965	3.6600	1.0880	1.0864
C2	1.3377		1.3161	2.4702	2.1332	2.1100
C3	2.4965	1.3161		1.1697	2.9414	3.4041
O4	3.6600	2.4702	1.1697		4.0103	4.5709
H5	1.0880	2.1332	2.9414	4.0103		1.8492
H6	1.0864	2.1100	3.4041	4.5709	1.8492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	140.343	C2	C1	H5	122.812
C2	C1	H6	120.667	C2	C3	O4	167.137
H5	C1	H6	116.521

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: QCISD(T)/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)