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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	-190.195942
Energy at 298.15K
HF Energy	-189.554992
Nuclear repulsion energy	86.696238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3102	3030
2	A₁	2278	2225
3	A₁	1733	1693
4	A₁	1506	1471
5	A₁	899	878
6	B₁	990	967
7	B₁	610	596
8	B₁	218	213
9	B₂	3174	3100
10	B₂	1079	1054
11	B₂	405	395
12	B₂	186i	182i

Atom	y (Å)	z (Å)
C1	0.000	-1.913
C2	0.000	-0.568
C3	0.000	0.733
O4	0.000	1.934
H5	0.936	-2.492
H6	-0.936	-2.492

	C1	C2	C3	O4	H5	H6
C1		1.3446	2.6455	3.8466	1.1009	1.1009
C2	1.3446		1.3009	2.5020	2.1394	2.1394
C3	2.6455	1.3009		1.2012	3.3577	3.3577
O4	3.8466	2.5020	1.2012		4.5237	4.5237
H5	1.1009	2.1394	3.3577	4.5237		1.8725
H6	1.1009	2.1394	3.3577	4.5237	1.8725

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP4/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	121.737
C2	C1	H6	121.737	C2	C3	O4	180.000
H5	C1	H6	116.526

	hartrees
Energy at 0K	-190.201489
Energy at 298.15K
HF Energy	-189.554068
Nuclear repulsion energy	87.077926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3204	3130
2	A'	3121	3048
3	A'	2107	2058
4	A'	1685	1647
5	A'	1502	1467
6	A'	1089	1064
7	A'	926	905
8	A'	490	478
9	A'	211	207
10	A"	988	965
11	A"	699	683
12	A"	270	263

Atom	x (Å)	y (Å)
C1	0.185	-1.807
C2	-0.431	-0.595
C3	0.000	0.682
O4	0.076	1.872
H5	1.279	-1.927
H6	-0.410	-2.730

	C1	C2	C3	O4	H5	H6
C1		1.3599	2.4955	3.6803	1.1007	1.0983
C2	1.3599		1.3471	2.5179	2.1682	2.1355
C3	2.4955	1.3471		1.1925	2.9057	3.4362
O4	3.6803	2.5179	1.1925		3.9851	4.6273
H5	1.1007	2.1682	2.9057	3.9851		1.8703
H6	1.0983	2.1355	3.4362	4.6273	1.8703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	134.395	C2	C1	H5	123.222
C2	C1	H6	120.243	C2	C3	O4	164.980
H5	C1	H6	116.535

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)