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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	-190.123894
Energy at 298.15K
HF Energy	-189.551330
Nuclear repulsion energy	87.645069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	2997	21.70
2	A₁	2362	2260	804.81
3	A₁	1819	1741	42.71
4	A₁	1490	1426	4.25
5	A₁	932	891	2.26
6	B₁	997	953	22.57
7	B₁	650	622	21.41
8	B₁	221	212	0.22
9	B₂	3218	3079	9.21
10	B₂	1071	1025	2.31
11	B₂	455	435	14.42
12	B₂	142i	136i	17.27

Atom	y (Å)	z (Å)
C1	0.000	-1.893
C2	0.000	-0.562
C3	0.000	0.733
O4	0.000	1.910
H5	0.935	-2.472
H6	-0.935	-2.472

	C1	C2	C3	O4	H5	H6
C1		1.3306	2.6254	3.8029	1.1000	1.1000
C2	1.3306		1.2948	2.4723	2.1267	2.1267
C3	2.6254	1.2948		1.1775	3.3386	3.3386
O4	3.8029	2.4723	1.1775		4.4811	4.4811
H5	1.1000	2.1267	3.3386	4.4811		1.8698
H6	1.1000	2.1267	3.3386	4.4811	1.8698

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCD/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	121.798
C2	C1	H6	121.798	C2	C3	O4	180.000
H5	C1	H6	116.403

	hartrees
Energy at 0K	-190.125660
Energy at 298.15K
HF Energy	-189.551142
Nuclear repulsion energy	87.993860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3089	8.22
2	A'	3140	3004	21.45
3	A'	2250	2152	875.01
4	A'	1775	1698	9.26
5	A'	1489	1425	1.99
6	A'	1076	1030	30.86
7	A'	957	915	1.41
8	A'	509	487	13.42
9	A'	181	173	23.61
10	A"	1002	959	22.67
11	A"	719	688	12.94
12	A"	274	262	3.51

Atom	x (Å)	y (Å)
C1	1.101	-1.452
C2	0.000	-0.686
C3	-0.372	0.590
O4	-0.940	1.610
H5	2.121	-1.038
H6	1.022	-2.547

	C1	C2	C3	O4	H5	H6
C1		1.3413	2.5176	3.6796	1.1003	1.0984
C2	1.3413		1.3289	2.4808	2.1496	2.1234
C3	2.5176	1.3289		1.1675	2.9768	3.4329
O4	3.6796	2.4808	1.1675		4.0466	4.5968
H5	1.1003	2.1496	2.9768	4.0466		1.8672
H6	1.0984	2.1234	3.4329	4.5968	1.8672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	141.060	C2	C1	H5	123.079
C2	C1	H6	120.673	C2	C3	O4	167.151
H5	C1	H6	116.248

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)