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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	-190.159820
Energy at 298.15K
HF Energy	-189.558802
Nuclear repulsion energy	87.407295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3119	3005	26.20
2	A₁	2301	2217	942.26
3	A₁	1772	1707	51.56
4	A₁	1481	1427	4.66
5	A₁	915	881	3.62
6	B₁	1007	970	23.61
7	B₁	615	592	17.98
8	B₁	177	171	0.68
9	B₂	3204	3087	5.34
10	B₂	1055	1016	2.97
11	B₂	432	416	6.36
12	B₂	217i	210i	16.08

Atom	y (Å)	z (Å)
C1	0.000	-1.899
C2	0.000	-0.563
C3	0.000	0.732
O4	0.000	1.916
H5	0.934	-2.475
H6	-0.934	-2.475

	C1	C2	C3	O4	H5	H6
C1		1.3355	2.6312	3.8149	1.0979	1.0979
C2	1.3355		1.2956	2.4793	2.1281	2.1281
C3	2.6312	1.2956		1.1837	3.3409	3.3409
O4	3.8149	2.4793	1.1837		4.4896	4.4896
H5	1.0979	2.1281	3.3409	4.4896		1.8689
H6	1.0979	2.1281	3.3409	4.4896	1.8689

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD/aug-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	121.667
C2	C1	H6	121.667	C2	C3	O4	180.000
H5	C1	H6	116.667

	hartrees
Energy at 0K	-190.162999
Energy at 298.15K
HF Energy	-189.559184
Nuclear repulsion energy	87.798030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3101	5.07
2	A'	3129	3015	24.39
3	A'	2162	2083	1008.36
4	A'	1729	1666	7.44
5	A'	1483	1429	2.36
6	A'	1071	1031	39.20
7	A'	940	906	2.17
8	A'	510	491	11.71
9	A'	193	186	26.49
10	A"	1015	977	24.37
11	A"	714	688	9.16
12	A"	276	265	3.27

Atom	x (Å)	y (Å)
C1	0.167	-1.811
C2	-0.391	-0.584
C3	0.000	0.692
O4	0.069	1.863
H5	1.253	-1.973
H6	-0.462	-2.709

	C1	C2	C3	O4	H5	H6
C1		1.3472	2.5083	3.6749	1.0980	1.0962
C2	1.3472		1.3347	2.4899	2.1512	2.1255
C3	2.5083	1.3347		1.1729	2.9443	3.4319
O4	3.6749	2.4899	1.1729		4.0139	4.6022
H5	1.0980	2.1512	2.9443	4.0139		1.8662
H6	1.0962	2.1255	3.4319	4.6022	1.8662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	138.547	C2	C1	H5	122.907
C2	C1	H6	120.552	C2	C3	O4	166.358
H5	C1	H6	116.542

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)