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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	-190.020504
Energy at 298.15K
HF Energy	-189.535408
Nuclear repulsion energy	88.616389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	2978	22.22
2	A₁	2433	2248	1062.20
3	A₁	1889	1745	40.89
4	A₁	1556	1438	5.35
5	A₁	973	899	4.54
6	B₁	1074	992	25.12
7	B₁	675	624	30.78
8	B₁	234	216	0.06
9	B₂	3299	3047	9.93
10	B₂	1118	1033	2.18
11	B₂	471	435	22.63
12	B₂	79i	73i	18.35

Atom	y (Å)	z (Å)
C1	0.000	-1.869
C2	0.000	-0.557
C3	0.000	0.718
O4	0.000	1.891
H5	0.919	-2.445
H6	-0.919	-2.445

	C1	C2	C3	O4	H5	H6
C1		1.3119	2.5868	3.7598	1.0850	1.0850
C2	1.3119		1.2750	2.4480	2.1000	2.1000
C3	2.5868	1.2750		1.1730	3.2939	3.2939
O4	3.7598	2.4480	1.1730		4.4324	4.4324
H5	1.0850	2.1000	3.2939	4.4324		1.8388
H6	1.0850	2.1000	3.2939	4.4324	1.8388

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CID/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	122.074
C2	C1	H6	122.074	C2	C3	O4	180.000
H5	C1	H6	115.852

	hartrees
Energy at 0K	-190.020916
Energy at 298.15K
HF Energy	-189.534877
Nuclear repulsion energy	88.786504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	3054	10.48
2	A'	3227	2981	22.64
3	A'	2347	2168	1111.77
4	A'	1869	1727	15.32
5	A'	1560	1441	2.48
6	A'	1118	1033	21.67
7	A'	991	915	2.06
8	A'	508	469	21.76
9	A'	133	123	26.20
10	A"	1070	988	26.44
11	A"	718	664	23.08
12	A"	265	245	2.35

Atom	x (Å)	y (Å)
C1	0.909	-1.587
C2	0.000	-0.631
C3	-0.306	0.628
O4	-0.778	1.695
H5	1.976	-1.385
H6	0.627	-2.633

	C1	C2	C3	O4	H5	H6
C1		1.3186	2.5258	3.6899	1.0855	1.0837
C2	1.3186		1.2959	2.4531	2.1144	2.0978
C3	2.5258	1.2959		1.1670	3.0423	3.3920
O4	3.6899	2.4531	1.1670		4.1315	4.5507
H5	1.0855	2.1144	3.0423	4.1315		1.8372
H6	1.0837	2.0978	3.3920	4.5507	1.8372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	150.061	C2	C1	H5	122.872
C2	C1	H6	121.366	C2	C3	O4	169.756
H5	C1	H6	115.762

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)