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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	-190.087683
Energy at 298.15K
HF Energy	-189.534284
Nuclear repulsion energy	88.145060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	2976	18.79
2	A₁	2392	2245	846.53
3	A₁	1842	1729	39.30
4	A₁	1527	1433	5.27
5	A₁	950	892	3.95
6	B₁	1016	953	29.03
7	B₁	635	596	22.53
8	B₁	221	207	0.02
9	B₂	3245	3045	9.88
10	B₂	1093	1026	1.44
11	B₂	430	404	15.99
12	B₂	140i	132i	17.50

Atom	y (Å)	z (Å)
C1	0.000	-1.879
C2	0.000	-0.559
C3	0.000	0.722
O4	0.000	1.901
H5	0.923	-2.458
H6	-0.923	-2.458

	C1	C2	C3	O4	H5	H6
C1		1.3205	2.6014	3.7807	1.0893	1.0893
C2	1.3205		1.2809	2.4602	2.1114	2.1114
C3	2.6014	1.2809		1.1793	3.3111	3.3111
O4	3.7807	2.4602	1.1793		4.4558	4.4558
H5	1.0893	2.1114	3.3111	4.4558		1.8462
H6	1.0893	2.1114	3.3111	4.4558	1.8462

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP3/6-31G*

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	122.070
C2	C1	H6	122.070	C2	C3	O4	180.000
H5	C1	H6	115.860

	hartrees
Energy at 0K	-190.089257
Energy at 298.15K
HF Energy	-189.533090
Nuclear repulsion energy	88.411232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3060	9.47
2	A'	3179	2984	18.36
3	A'	2283	2143	900.05
4	A'	1803	1693	9.57
5	A'	1530	1436	2.41
6	A'	1101	1034	23.96
7	A'	975	915	1.27
8	A'	495	465	13.82
9	A'	185	174	20.51
10	A"	1011	949	30.75
11	A"	708	664	12.87
12	A"	263	247	4.00

Atom	x (Å)	y (Å)
C1	1.048	-1.486
C2	0.000	-0.667
C3	-0.344	0.599
O4	-0.903	1.628
H5	2.080	-1.136
H6	0.915	-2.566

	C1	C2	C3	O4	H5	H6
C1		1.3306	2.5078	3.6755	1.0893	1.0875
C2	1.3306		1.3124	2.4666	2.1317	2.1075
C3	2.5078	1.3124		1.1710	2.9804	3.4062
O4	3.6755	2.4666	1.1710		4.0662	4.5710
H5	1.0893	2.1317	2.9804	4.0662		1.8445
H6	1.0875	2.1075	3.4062	4.5710	1.8445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	143.189	C2	C1	H5	123.199
C2	C1	H6	120.951	C2	C3	O4	166.657
H5	C1	H6	115.850

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)