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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	-190.258159
Energy at 298.15K
HF Energy	-189.555653
Nuclear repulsion energy	88.100878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3121	3121
2	A₁	2317	2317
3	A₁	1767	1767
4	A₁	1492	1492
5	A₁	914	914
6	B₁	996	996
7	B₁	624	624
8	B₁	212	212
9	B₂	3198	3198
10	B₂	1071	1071
11	B₂	432	432
12	B₂	188i	188i

Atom	y (Å)	z (Å)
C1	0.000	-1.881
C2	0.000	-0.557
C3	0.000	0.722
O4	0.000	1.902
H5	0.924	-2.458
H6	-0.924	-2.458

	C1	C2	C3	O4	H5	H6
C1		1.3241	2.6035	3.7833	1.0897	1.0897
C2	1.3241		1.2794	2.4592	2.1140	2.1140
C3	2.6035	1.2794		1.1798	3.3122	3.3122
O4	3.7833	2.4592	1.1798		4.4572	4.4572
H5	1.0897	2.1140	3.3122	4.4572		1.8488
H6	1.0897	2.1140	3.3122	4.4572	1.8488

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD(T)/6-31G(2df,p)

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	121.972
C2	C1	H6	121.972	C2	C3	O4	180.000
H5	C1	H6	116.055

	hartrees
Energy at 0K	-190.259849
Energy at 298.15K
HF Energy	-189.554512
Nuclear repulsion energy	88.325587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3217	3217
2	A'	3133	3133
3	A'	2217	2217
4	A'	1731	1731
5	A'	1490	1490
6	A'	1074	1074
7	A'	934	934
8	A'	501	501
9	A'	172	172
10	A"	1002	1002
11	A"	705	705
12	A"	271	271

Atom	x (Å)	y (Å)
C1	1.025	-1.512
C2	0.000	-0.658
C3	-0.345	0.602
O4	-0.876	1.648
H5	2.065	-1.189
H6	0.857	-2.587

	C1	C2	C3	O4	H5	H6
C1		1.3343	2.5194	3.6878	1.0892	1.0877
C2	1.3343		1.3065	2.4666	2.1324	2.1112
C3	2.5194	1.3065		1.1728	3.0028	3.4085
O4	3.6878	2.4666	1.1728		4.0864	4.5761
H5	1.0892	2.1324	3.0028	4.0864		1.8472
H6	1.0877	2.1112	3.4085	4.5761	1.8472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	145.108	C2	C1	H5	122.934
C2	C1	H6	120.967	C2	C3	O4	168.365
H5	C1	H6	116.099

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD(T)/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)