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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	-189.804129
Energy at 298.15K
HF Energy	-189.447462
Nuclear repulsion energy	87.451866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	2974	21.19
2	A₁	2337	2192	736.44
3	A₁	1780	1670	73.09
4	A₁	1555	1458	11.24
5	A₁	931	873	8.99
6	B₁	1076	1009	30.00
7	B₁	559	525	24.37
8	B₁	195	183	0.18
9	B₂	3246	3044	14.37
10	B₂	1132	1062	1.52
11	B₂	353	331	11.12
12	B₂	174i	163i	23.37

Atom	y (Å)	z (Å)
C1	0.000	-1.890
C2	0.000	-0.565
C3	0.000	0.717
O4	0.000	1.921
H5	0.921	-2.470
H6	-0.921	-2.470

	C1	C2	C3	O4	H5	H6
C1		1.3248	2.6071	3.8107	1.0888	1.0888
C2	1.3248		1.2823	2.4859	2.1162	2.1162
C3	2.6071	1.2823		1.2036	3.3179	3.3179
O4	3.8107	2.4859	1.2036		4.4866	4.4866
H5	1.0888	2.1162	3.3179	4.4866		1.8426
H6	1.0888	2.1162	3.3179	4.4866	1.8426

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CISD/6-31G

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	122.207
C2	C1	H6	122.207	C2	C3	O4	180.000
H5	C1	H6	115.587

	hartrees
Energy at 0K	-189.804470
Energy at 298.15K
HF Energy	-189.446529
Nuclear repulsion energy	87.479417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3046	13.92
2	A'	3171	2974	20.61
3	A'	2297	2154	742.69
4	A'	1780	1670	69.84
5	A'	1552	1456	9.97
6	A'	1119	1050	6.86
7	A'	939	880	6.97
8	A'	429	402	19.84
9	A'	166	156	16.49
10	A"	1058	992	30.67
11	A"	622	584	22.14
12	A"	226	212	0.23

Atom	x (Å)	y (Å)
C1	0.553	-1.795
C2	0.000	-0.588
C3	-0.169	0.691
O4	-0.486	1.850
H5	1.632	-1.945
H6	-0.048	-2.701

	C1	C2	C3	O4	H5	H6
C1		1.3269	2.5882	3.7900	1.0898	1.0877
C2	1.3269		1.2903	2.4865	2.1222	2.1136
C3	2.5882	1.2903		1.2020	3.1923	3.3944
O4	3.7900	2.4865	1.2020		4.3461	4.5727
H5	1.0898	2.1222	3.1923	4.3461		1.8427
H6	1.0877	2.1136	3.3944	4.5727	1.8427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	162.911	C2	C1	H5	122.537
C2	C1	H6	121.854	C2	C3	O4	172.240
H5	C1	H6	115.609

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)