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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	-190.292806
Energy at 298.15K
HF Energy	-189.606389
Nuclear repulsion energy	88.627456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	2924	20.83
2	A₁	2366	2209	926.76
3	A₁	1823	1702	43.03
4	A₁	1508	1408	2.45
5	A₁	934	872	1.94
6	B₁	1028	960	25.75
7	B₁	649	606	22.13
8	B₁	218	204	0.36
9	B₂	3207	2995	5.32
10	B₂	1083	1011	2.76
11	B₂	461	431	12.02
12	B₂	140i	131i	16.96

Atom	y (Å)	z (Å)
C1	0.000	-1.871
C2	0.000	-0.556
C3	0.000	0.722
O4	0.000	1.890
H5	0.923	-2.442
H6	-0.923	-2.442

	C1	C2	C3	O4	H5	H6
C1		1.3154	2.5931	3.7612	1.0848	1.0848
C2	1.3154		1.2777	2.4458	2.0995	2.0995
C3	2.5931	1.2777		1.1681	3.2954	3.2954
O4	3.7612	2.4458	1.1681		4.4289	4.4289
H5	1.0848	2.0995	3.2954	4.4289		1.8452
H6	1.0848	2.0995	3.2954	4.4289	1.8452

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCD/cc-pVTZ

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	121.735
C2	C1	H6	121.735	C2	C3	O4	180.000
H5	C1	H6	116.531

	hartrees
Energy at 0K	-190.293837
Energy at 298.15K
HF Energy	-189.606163
Nuclear repulsion energy	88.870814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3005	5.17
2	A'	3138	2930	20.66
3	A'	2278	2127	983.18
4	A'	1796	1677	14.11
5	A'	1510	1410	1.56
6	A'	1091	1019	25.53
7	A'	956	893	1.25
8	A'	510	476	13.47
9	A'	159	149	23.89
10	A"	1036	968	25.69
11	A"	710	663	15.32
12	A"	270	252	1.94

Atom	x (Å)	y (Å)
C1	0.973	-1.541
C2	0.000	-0.645
C3	-0.330	0.614
O4	-0.829	1.662
H5	2.021	-1.263
H6	0.755	-2.602

	C1	C2	C3	O4	H5	H6
C1		1.3227	2.5182	3.6754	1.0848	1.0834
C2	1.3227		1.3012	2.4517	2.1136	2.0981
C3	2.5182	1.3012		1.1613	3.0084	3.3943
O4	3.6754	2.4517	1.1613		4.0841	4.5494
H5	1.0848	2.1136	3.0084	4.0841		1.8435
H6	1.0834	2.0981	3.3943	4.5494	1.8435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	147.352	C2	C1	H5	122.475
C2	C1	H6	121.054	C2	C3	O4	169.267
H5	C1	H6	116.471

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCD/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)