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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	-190.430926
Energy at 298.15K
HF Energy	-189.603388
Nuclear repulsion energy	88.272120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3104	3104
2	A₁	2291	2291
3	A₁	1761	1761
4	A₁	1487	1487
5	A₁	909	909
6	B₁	992	992
7	B₁	638	638
8	B₁	212	212
9	B₂	3183	3183
10	B₂	1066	1066
11	B₂	455	455
12	B₂	143i	143i

Atom	y (Å)	z (Å)
C1	0.000	-1.879
C2	0.000	-0.556
C3	0.000	0.722
O4	0.000	1.898
H5	0.924	-2.451
H6	-0.924	-2.451

	C1	C2	C3	O4	H5	H6
C1		1.3230	2.6018	3.7771	1.0867	1.0867
C2	1.3230		1.2788	2.4541	2.1081	2.1081
C3	2.6018	1.2788		1.1753	3.3055	3.3055
O4	3.7771	2.4541	1.1753		4.4461	4.4461
H5	1.0867	2.1081	3.3055	4.4461		1.8480
H6	1.0867	2.1081	3.3055	4.4461	1.8480

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD(T)=FULL/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	121.752
C2	C1	H6	121.752	C2	C3	O4	180.000
H5	C1	H6	116.495

	hartrees
Energy at 0K	-190.432648
Energy at 298.15K
HF Energy	-189.602792
Nuclear repulsion energy	88.579316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3200	3200
2	A'	3114	3114
3	A'	2186	2186
4	A'	1720	1720
5	A'	1485	1485
6	A'	1074	1074
7	A'	935	935
8	A'	499	499
9	A'	173	173
10	A"	1004	1004
11	A"	702	702
12	A"	276	276

Atom	x (Å)	y (Å)
C1	1.071	-1.465
C2	0.000	-0.672
C3	-0.364	0.586
O4	-0.912	1.616
H5	2.087	-1.080
H6	0.963	-2.545

	C1	C2	C3	O4	H5	H6
C1		1.3333	2.5031	3.6645	1.0864	1.0849
C2	1.3333		1.3088	2.4628	2.1270	2.1063
C3	2.5031	1.3088		1.1672	2.9638	3.4001
O4	3.6645	2.4628	1.1672		4.0333	4.5640
H5	1.0864	2.1270	2.9638	4.0333		1.8458
H6	1.0849	2.1063	3.4001	4.5640	1.8458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	142.667	C2	C1	H5	122.734
C2	C1	H6	120.819	C2	C3	O4	168.127
H5	C1	H6	116.447

All results from a given calculation for C3H2O (Propadienal)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)