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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	-190.107438
Energy at 298.15K
HF Energy	-189.537580
Nuclear repulsion energy	88.072263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3185	2986	23.25
2	A₁	2382	2233	758.47
3	A₁	1833	1719	40.10
4	A₁	1533	1438	7.35
5	A₁	942	883	2.27
6	B₁	1016	953	23.48
7	B₁	637	597	22.25
8	B₁	220	207	0.00
9	B₂	3267	3063	12.08
10	B₂	1096	1027	2.43
11	B₂	431	404	16.09
12	B₂	136i	128i	16.39

Atom	y (Å)	z (Å)
C1	0.000	-1.881
C2	0.000	-0.561
C3	0.000	0.722
O4	0.000	1.904
H5	0.921	-2.455
H6	-0.921	-2.455

	C1	C2	C3	O4	H5	H6
C1		1.3206	2.6033	3.7854	1.0852	1.0852
C2	1.3206		1.2827	2.4648	2.1066	2.1066
C3	2.6033	1.2827		1.1821	3.3082	3.3082
O4	3.7854	2.4648	1.1821		4.4557	4.4557
H5	1.0852	2.1066	3.3082	4.4557		1.8417
H6	1.0852	2.1066	3.3082	4.4557	1.8417

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCD/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	121.941
C2	C1	H6	121.941	C2	C3	O4	180.000
H5	C1	H6	116.119

	hartrees
Energy at 0K	-190.108776
Energy at 298.15K
HF Energy	-189.536492
Nuclear repulsion energy	88.320910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3075	11.79
2	A'	3193	2994	22.23
3	A'	2273	2131	812.35
4	A'	1803	1691	12.86
5	A'	1536	1440	3.70
6	A'	1101	1032	26.06
7	A'	966	906	0.86
8	A'	487	457	13.91
9	A'	178	167	20.28
10	A"	1014	951	24.96
11	A"	704	660	13.40
12	A"	262	246	3.85

Atom	x (Å)	y (Å)
C1	1.023	-1.511
C2	0.000	-0.662
C3	-0.335	0.606
O4	-0.881	1.646
H5	2.059	-1.188
H6	0.859	-2.582

	C1	C2	C3	O4	H5	H6
C1		1.3295	2.5159	3.6871	1.0853	1.0835
C2	1.3295		1.3121	2.4709	2.1256	2.1036
C3	2.5159	1.3121		1.1743	2.9927	3.4051
O4	3.6871	2.4709	1.1743		4.0842	4.5726
H5	1.0853	2.1256	2.9927	4.0842		1.8393
H6	1.0835	2.1036	3.4051	4.5726	1.8393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	144.495	C2	C1	H5	123.016
C2	C1	H6	120.985	C2	C3	O4	167.144
H5	C1	H6	115.999

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCD/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)