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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	-190.114399
Energy at 298.15K
HF Energy	-189.544539
Nuclear repulsion energy	88.117520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	2984	20.96
2	A₁	2368	2203	959.13
3	A₁	1829	1702	55.57
4	A₁	1534	1427	6.65
5	A₁	944	878	3.65
6	B₁	1014	943	30.46
7	B₁	615	572	24.56
8	B₁	210	195	0.51
9	B₂	3290	3061	6.98
10	B₂	1094	1018	2.75
11	B₂	405	377	10.27
12	B₂	177i	164i	24.60

Atom	y (Å)	z (Å)
C1	0.000	-1.882
C2	0.000	-0.560
C3	0.000	0.723
O4	0.000	1.903
H5	0.921	-2.452
H6	-0.921	-2.452

	C1	C2	C3	O4	H5	H6
C1		1.3225	2.6048	3.7847	1.0834	1.0834
C2	1.3225		1.2823	2.4622	2.1050	2.1050
C3	2.6048	1.2823		1.1799	3.3060	3.3060
O4	3.7847	2.4622	1.1799		4.4513	4.4513
H5	1.0834	2.1050	3.3060	4.4513		1.8424
H6	1.0834	2.1050	3.3060	4.4513	1.8424

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP3/6-31+G**

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	121.758
C2	C1	H6	121.758	C2	C3	O4	180.000
H5	C1	H6	116.484

	hartrees
Energy at 0K	-190.116884
Energy at 298.15K
HF Energy	-189.542995
Nuclear repulsion energy	88.446792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	3076	5.52
2	A'	3215	2992	19.36
3	A'	2249	2093	1053.33
4	A'	1787	1663	10.26
5	A'	1540	1433	2.16
6	A'	1109	1032	34.64
7	A'	973	906	1.52
8	A'	508	473	11.01
9	A'	197	183	25.10
10	A"	1018	947	32.19
11	A"	708	659	10.67
12	A"	267	248	4.15

Atom	x (Å)	y (Å)
C1	1.101	-1.438
C2	0.000	-0.685
C3	-0.362	0.583
O4	-0.946	1.597
H5	2.102	-1.022
H6	1.031	-2.517

	C1	C2	C3	O4	H5	H6
C1		1.3342	2.4953	3.6608	1.0836	1.0815
C2	1.3342		1.3186	2.4698	2.1290	2.1028
C3	2.4953	1.3186		1.1697	2.9411	3.3991
O4	3.6608	2.4698	1.1697		4.0190	4.5645
H5	1.0836	2.1290	2.9411	4.0190		1.8386
H6	1.0815	2.1028	3.3991	4.5645	1.8386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	140.310	C2	C1	H5	123.081
C2	C1	H6	120.668	C2	C3	O4	165.977
H5	C1	H6	116.251

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)