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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	-190.199596
Energy at 298.15K
HF Energy	-189.556138
Nuclear repulsion energy	86.718361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3081	3081
2	A₁	2221	2221
3	A₁	1691	1691
4	A₁	1464	1464
5	A₁	876	876
6	B₁	1000	1000
7	B₁	587	587
8	B₁	176	176
9	B₂	3168	3168
10	B₂	1041	1041
11	B₂	415	415
12	B₂	248i	248i

Atom	y (Å)	z (Å)
C1	0.000	-1.912
C2	0.000	-0.568
C3	0.000	0.733
O4	0.000	1.934
H5	0.935	-2.492
H6	-0.935	-2.492

	C1	C2	C3	O4	H5	H6
C1		1.3444	2.6447	3.8457	1.1004	1.1004
C2	1.3444		1.3003	2.5013	2.1393	2.1393
C3	2.6447	1.3003		1.2010	3.3571	3.3571
O4	3.8457	2.5013	1.2010		4.5229	4.5229
H5	1.1004	2.1393	3.3571	4.5229		1.8709
H6	1.1004	2.1393	3.3571	4.5229	1.8709

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP4/daug-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	121.774
C2	C1	H6	121.774	C2	C3	O4	180.000
H5	C1	H6	116.451

	hartrees
Energy at 0K	-190.204854
Energy at 298.15K
HF Energy	-189.555210
Nuclear repulsion energy	87.100277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3193	3193
2	A'	3097	3097
3	A'	2045	2045
4	A'	1641	1641
5	A'	1460	1460
6	A'	1061	1061
7	A'	906	906
8	A'	501	501
9	A'	211	211
10	A"	1003	1003
11	A"	702	702
12	A"	281	281

Atom	x (Å)	y (Å)
C1	0.179	-1.808
C2	-0.431	-0.593
C3	0.000	0.682
O4	0.082	1.872
H5	1.272	-1.935
H6	-0.421	-2.727

	C1	C2	C3	O4	H5	H6
C1		1.3596	2.4967	3.6809	1.1001	1.0978
C2	1.3596		1.3458	2.5171	2.1680	2.1347
C3	2.4967	1.3458		1.1921	2.9099	3.4356
O4	3.6809	2.5171	1.1921		3.9882	4.6265
H5	1.1001	2.1680	2.9099	3.9882		1.8689
H6	1.0978	2.1347	3.4356	4.6265	1.8689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	134.695	C2	C1	H5	123.269
C2	C1	H6	120.238	C2	C3	O4	165.289
H5	C1	H6	116.494

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP4/daug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)