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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	CS (bent)	¹A^'

	hartrees
Energy at 0K	-190.486555
Energy at 298.15K
HF Energy	-190.288035
Nuclear repulsion energy	87.902997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3127	3127	29.91	212.88	0.13	0.23
2	A₁	2306	2306	872.43	51.94	0.47	0.64
3	A₁	1776	1776	33.80	5.19	0.75	0.86
4	A₁	1506	1506	5.62	14.24	0.63	0.77
5	A₁	923	923	6.30	52.66	0.21	0.34
6	B₁	1024	1024	25.80	1.74	0.75	0.86
7	B₁	673	673	24.13	0.65	0.75	0.86
8	B₁	236	236	0.44	2.10	0.75	0.86
9	B₂	3203	3203	8.60	144.02	0.75	0.86
10	B₂	1080	1080	2.11	0.18	0.75	0.86
11	B₂	454	454	12.77	2.06	0.75	0.86
12	B₂	74i	74i	20.77	0.09	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.883
C2	0.000	-0.560
C3	0.000	0.720
O4	0.000	1.908
H5	0.923	-2.461
H6	-0.923	-2.461

	C1	C2	C3	O4	H5	H6
C1		1.3231	2.6032	3.7915	1.0884	1.0884
C2	1.3231		1.2801	2.4685	2.1124	2.1124
C3	2.6032	1.2801		1.1884	3.3115	3.3115
O4	3.7915	2.4685	1.1884		4.4651	4.4651
H5	1.0884	2.1124	3.3115	4.4651		1.8456
H6	1.0884	2.1124	3.3115	4.4651	1.8456

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: B2PLYP=FULLultrafine/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	122.022
C2	C1	H6	122.022	C2	C3	O4	180.000
H5	C1	H6	115.956

	hartrees
Energy at 0K	-190.487799
Energy at 298.15K
HF Energy	-190.287263
Nuclear repulsion energy	88.153332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3229	3229	6.14	113.88	0.69	0.82
2	A'	3140	3140	25.96	154.55	0.16	0.27
3	A'	2182	2182	874.34	61.43	0.53	0.69
4	A'	1740	1740	9.43	5.05	0.28	0.44
5	A'	1510	1510	1.30	16.08	0.64	0.78
6	A'	1087	1087	22.33	6.51	0.08	0.15
7	A'	950	950	2.67	47.37	0.11	0.20
8	A'	487	487	10.29	6.72	0.55	0.71
9	A'	176	176	24.13	8.20	0.71	0.83
10	A"	1028	1028	27.48	2.17	0.75	0.86
11	A"	701	701	11.69	1.76	0.75	0.86
12	A"	276	276	2.92	3.54	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.073	-1.470
C2	0.000	-0.676
C3	-0.359	0.586
O4	-0.918	1.625
H5	2.094	-1.092
H6	0.967	-2.550

	C1	C2	C3	O4	H5	H6
C1		1.3353	2.5055	3.6808	1.0884	1.0856
C2	1.3353		1.3115	2.4776	2.1348	2.1093
C3	2.5055	1.3115		1.1806	2.9716	3.4048
O4	3.6808	2.4776	1.1806		4.0567	4.5816
H5	1.0884	2.1348	2.9716	4.0567		1.8434
H6	1.0856	2.1093	3.4048	4.5816	1.8434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	142.386	C2	C1	H5	123.160
C2	C1	H6	120.868	C2	C3	O4	167.604
H5	C1	H6	115.972

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)