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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	-190.131306
Energy at 298.15K
HF Energy	-189.550707
Nuclear repulsion energy	87.495112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3127	2962	23.96
2	A₁	2329	2206	825.72
3	A₁	1796	1702	37.66
4	A₁	1486	1408	4.91
5	A₁	925	876	3.67
6	B₁	994	942	20.97
7	B₁	644	610	21.66
8	B₁	218	207	0.35
9	B₂	3213	3043	9.07
10	B₂	1068	1012	2.22
11	B₂	449	425	13.32
12	B₂	149i	141i	17.72

Atom	y (Å)	z (Å)
C1	0.000	-1.896
C2	0.000	-0.563
C3	0.000	0.732
O4	0.000	1.914
H5	0.935	-2.475
H6	-0.935	-2.475

	C1	C2	C3	O4	H5	H6
C1		1.3330	2.6280	3.8097	1.1002	1.1002
C2	1.3330		1.2949	2.4766	2.1290	2.1290
C3	2.6280	1.2949		1.1817	3.3411	3.3411
O4	3.8097	2.4766	1.1817		4.4878	4.4878
H5	1.1002	2.1290	3.3411	4.4878		1.8702
H6	1.1002	2.1290	3.3411	4.4878	1.8702

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD/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	121.793
C2	C1	H6	121.793	C2	C3	O4	180.000
H5	C1	H6	116.414

	hartrees
Energy at 0K	-190.133395
Energy at 298.15K
HF Energy	-189.550345
Nuclear repulsion energy	87.843904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3055	7.77
2	A'	3136	2971	22.93
3	A'	2204	2088	868.93
4	A'	1752	1659	7.63
5	A'	1484	1406	2.07
6	A'	1072	1015	30.36
7	A'	948	898	1.58
8	A'	507	480	12.52
9	A'	183	173	23.98
10	A"	999	947	21.22
11	A"	716	679	12.81
12	A"	274	259	3.37

Atom	x (Å)	y (Å)
C1	1.121	-1.436
C2	0.000	-0.694
C3	-0.377	0.584
O4	-0.958	1.601
H5	2.132	-1.001
H6	1.064	-2.533

	C1	C2	C3	O4	H5	H6
C1		1.3446	2.5147	3.6802	1.1004	1.0985
C2	1.3446		1.3320	2.4862	2.1536	2.1252
C3	2.5147	1.3320		1.1711	2.9669	3.4340
O4	3.6802	2.4862	1.1711		4.0388	4.6019
H5	1.1004	2.1536	2.9669	4.0388		1.8676
H6	1.0985	2.1252	3.4340	4.6019	1.8676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	139.946	C2	C1	H5	123.171
C2	C1	H6	120.550	C2	C3	O4	166.674
H5	C1	H6	116.279

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)