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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	-190.195528
Energy at 298.15K
HF Energy	-189.600190
Nuclear repulsion energy	88.612489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	2982	24.42
2	A₁	2371	2248	898.94
3	A₁	1825	1730	50.26
4	A₁	1522	1443	4.38
5	A₁	937	889	1.96
6	B₁	988	937	27.44
7	B₁	600	569	25.37
8	B₁	172	163	0.94
9	B₂	3222	3054	8.15
10	B₂	1082	1026	3.26
11	B₂	430	408	11.92
12	B₂	200i	189i	24.04

Atom	y (Å)	z (Å)
C1	0.000	-1.871
C2	0.000	-0.556
C3	0.000	0.721
O4	0.000	1.890
H5	0.923	-2.444
H6	-0.923	-2.444

	C1	C2	C3	O4	H5	H6
C1		1.3154	2.5917	3.7611	1.0860	1.0860
C2	1.3154		1.2763	2.4457	2.1016	2.1016
C3	2.5917	1.2763		1.1694	3.2963	3.2963
O4	3.7611	2.4457	1.1694		4.4311	4.4311
H5	1.0860	2.1016	3.2963	4.4311		1.8453
H6	1.0860	2.1016	3.2963	4.4311	1.8453

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCD/TZVP

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	121.834
C2	C1	H6	121.834	C2	C3	O4	180.000
H5	C1	H6	116.332

	hartrees
Energy at 0K	-190.197455
Energy at 298.15K
HF Energy	-189.598937
Nuclear repulsion energy	88.891259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3066	7.86
2	A'	3150	2987	23.36
3	A'	2275	2157	973.66
4	A'	1795	1702	15.52
5	A'	1529	1450	2.29
6	A'	1100	1042	28.49
7	A'	962	912	1.09
8	A'	505	479	13.37
9	A'	185	175	24.30
10	A"	1009	956	26.49
11	A"	694	658	14.98
12	A"	253	240	2.70

Atom	x (Å)	y (Å)
C1	1.011	-1.508
C2	0.000	-0.654
C3	-0.341	0.603
O4	-0.864	1.641
H5	2.050	-1.190
H6	0.839	-2.578

	C1	C2	C3	O4	H5	H6
C1		1.3234	2.5070	3.6645	1.0865	1.0842
C2	1.3234		1.3028	2.4520	2.1194	2.0992
C3	2.5070	1.3028		1.1617	2.9894	3.3934
O4	3.6645	2.4520	1.1617		4.0629	4.5497
H5	1.0865	2.1194	2.9894	4.0629		1.8420
H6	1.0842	2.0992	3.3934	4.5497	1.8420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	145.351	C2	C1	H5	122.843
C2	C1	H6	121.047	C2	C3	O4	168.447
H5	C1	H6	116.110

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCD/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)