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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	-190.154609
Energy at 298.15K
HF Energy	-189.560952
Nuclear repulsion energy	87.669365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	3140	22.68
2	A₁	2339	2339	985.90
3	A₁	1803	1803	52.66
4	A₁	1488	1488	3.85
5	A₁	927	927	3.14
6	B₁	1028	1028	25.51
7	B₁	622	622	17.37
8	B₁	182	182	0.58
9	B₂	3227	3227	5.04
10	B₂	1059	1059	3.10
11	B₂	445	445	6.97
12	B₂	213i	213i	15.90

Atom	y (Å)	z (Å)
C1	0.000	-1.895
C2	0.000	-0.561
C3	0.000	0.733
O4	0.000	1.909
H5	0.933	-2.470
H6	-0.933	-2.470

	C1	C2	C3	O4	H5	H6
C1		1.3336	2.6275	3.8041	1.0956	1.0956
C2	1.3336		1.2939	2.4705	2.1244	2.1244
C3	2.6275	1.2939		1.1766	3.3356	3.3356
O4	3.8041	2.4705	1.1766		4.4774	4.4774
H5	1.0956	2.1244	3.3356	4.4774		1.8651
H6	1.0956	2.1244	3.3356	4.4774	1.8651

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP3/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	121.663
C2	C1	H6	121.663	C2	C3	O4	180.000
H5	C1	H6	116.674

	hartrees
Energy at 0K	-190.157543
Energy at 298.15K
HF Energy	-189.561441
Nuclear repulsion energy	88.054836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3240	4.84
2	A'	3149	3149	21.87
3	A'	2228	2228	1078.31
4	A'	1757	1757	7.96
5	A'	1492	1492	1.89
6	A'	1077	1077	36.69
7	A'	955	955	1.47
8	A'	515	515	11.77
9	A'	192	192	25.22
10	A"	1030	1030	26.25
11	A"	718	718	8.98
12	A"	280	280	3.15

Atom	x (Å)	y (Å)
C1	1.122	-1.432
C2	0.000	-0.692
C3	-0.379	0.582
O4	-0.956	1.596
H5	2.125	-0.991
H6	1.068	-2.525

	C1	C2	C3	O4	H5	H6
C1		1.3444	2.5125	3.6729	1.0957	1.0939
C2	1.3444		1.3293	2.4795	2.1460	2.1214
C3	2.5125	1.3293		1.1664	2.9574	3.4276
O4	3.6729	2.4795	1.1664		4.0233	4.5911
H5	1.0957	2.1460	2.9574	4.0233		1.8629
H6	1.0939	2.1214	3.4276	4.5911	1.8629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	139.998	C2	C1	H5	122.828
C2	C1	H6	120.579	C2	C3	O4	166.921
H5	C1	H6	116.594

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP3/daug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)