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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	-190.190520
Energy at 298.15K
HF Energy	-189.583237
Nuclear repulsion energy	88.197493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	3120	26.04
2	A₁	2338	2338	876.51
3	A₁	1798	1798	32.92
4	A₁	1501	1501	4.33
5	A₁	922	922	3.03
6	B₁	1005	1005	22.08
7	B₁	650	650	26.31
8	B₁	213	213	0.76
9	B₂	3197	3197	10.04
10	B₂	1076	1076	2.79
11	B₂	466	466	15.38
12	B₂	139i	139i	19.66

Atom	y (Å)	z (Å)
C1	0.000	-1.881
C2	0.000	-0.557
C3	0.000	0.725
O4	0.000	1.899
H5	0.927	-2.455
H6	-0.927	-2.455

	C1	C2	C3	O4	H5	H6
C1		1.3236	2.6059	3.7796	1.0906	1.0906
C2	1.3236		1.2824	2.4560	2.1123	2.1123
C3	2.6059	1.2824		1.1736	3.3128	3.3128
O4	3.7796	2.4560	1.1736		4.4517	4.4517
H5	1.0906	2.1123	3.3128	4.4517		1.8541
H6	1.0906	2.1123	3.3128	4.4517	1.8541

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD/6-311G**

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	121.787
C2	C1	H6	121.787	C2	C3	O4	180.000
H5	C1	H6	116.426

	hartrees
Energy at 0K	-190.191819
Energy at 298.15K
HF Energy	-189.582170
Nuclear repulsion energy	88.464470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3210	9.15
2	A'	3127	3127	24.39
3	A'	2233	2233	919.34
4	A'	1761	1761	8.06
5	A'	1504	1504	1.91
6	A'	1082	1082	26.90
7	A'	943	943	1.42
8	A'	506	506	13.35
9	A'	164	164	25.11
10	A"	1007	1007	24.07
11	A"	715	715	15.64
12	A"	270	270	2.64

Atom	x (Å)	y (Å)
C1	1.054	-1.485
C2	0.000	-0.667
C3	-0.359	0.596
O4	-0.897	1.629
H5	2.084	-1.125
H6	0.921	-2.565

	C1	C2	C3	O4	H5	H6
C1		1.3334	2.5143	3.6739	1.0909	1.0888
C2	1.3334		1.3130	2.4651	2.1332	2.1096
C3	2.5143	1.3130		1.1649	2.9873	3.4102
O4	3.6739	2.4651	1.1649		4.0577	4.5711
H5	1.0909	2.1332	2.9873	4.0577		1.8510
H6	1.0888	2.1096	3.4102	4.5711	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	143.642	C2	C1	H5	122.952
C2	C1	H6	120.799	C2	C3	O4	168.324
H5	C1	H6	116.249

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)