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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	-190.537860
Energy at 298.15K	-190.532158
HF Energy	-189.536253
Nuclear repulsion energy	89.381966

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	3300	3109	31.00	161.04	0.11	0.20
2	A₁	2488	2345	1644.11	70.94	0.34	0.50
3	A₁	1959	1845	44.80	5.23	0.25	0.40
4	A₁	1618	1524	7.07	14.75	0.54	0.70
5	A₁	1005	947	6.13	53.10	0.28	0.44
6	B₁	1154	1088	19.77	2.04	0.75	0.86
7	B₁	729	686	49.67	5.07	0.75	0.86
8	B₁	242	228	0.26	7.25	0.75	0.86
9	B₂	3376	3181	12.08	114.58	0.75	0.86
10	B₂	1165	1098	4.46	0.08	0.75	0.86
11	B₂	527	496	37.73	3.15	0.75	0.86
12	B₂	36	34	21.99	0.04	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.885
C2	0.000	-0.562
C3	0.000	0.720
O4	0.000	1.912
H5	0.922	-2.467
H6	-0.922	-2.467

	C1	C2	C3	O4	H5	H6
C1		1.3232	2.6044	3.7965	1.0910	1.0910
C2	1.3232		1.2812	2.4733	2.1173	2.1173
C3	2.6044	1.2812		1.1921	3.3178	3.3178
O4	3.7965	2.4733	1.1921		4.4752	4.4752
H5	1.0910	2.1173	3.3178	4.4752		1.8449
H6	1.0910	2.1173	3.3178	4.4752	1.8449

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: G3

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	121.977
C2	C1	H6	121.977	C2	C3	O4	180.000
H5	C1	H6	116.046

	hartrees
Energy at 0K	-190.538885
Energy at 298.15K	-190.533180
HF Energy	-189.536254
Nuclear repulsion energy	89.383120

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'	3375	3180	12.13	114.68	0.75	0.86
2	A'	3299	3109	31.12	161.16	0.11	0.20
3	A'	2489	2345	1644.12	70.80	0.34	0.50
4	A'	1960	1846	44.88	5.22	0.25	0.40
5	A'	1618	1524	7.07	14.77	0.54	0.70
6	A'	1165	1098	4.46	0.08	0.75	0.86
7	A'	1005	947	6.11	53.05	0.28	0.44
8	A'	527	496	37.73	3.15	0.75	0.86
9	A'	32	30	22.00	0.04	0.75	0.86
10	A"	1155	1088	19.77	2.03	0.75	0.86
11	A"	728	686	49.67	5.06	0.75	0.86
12	A"	241	227	0.26	7.25	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.150	-1.800
C2	-0.395	-0.578
C3	0.000	0.678
O4	0.090	1.859
H5	1.226	-1.981
H6	-0.475	-2.691

	C1	C2	C3	O4	H5	H6
C1		1.3376	2.4827	3.6592	1.0907	1.0883
C2	1.3376		1.3176	2.4852	2.1432	2.1137
C3	2.4827	1.3176		1.1839	2.9278	3.4024
O4	3.6592	2.4852	1.1839		4.0037	4.5845
H5	1.0907	2.1432	2.9278	4.0037		1.8431
H6	1.0883	2.1137	3.4024	4.5845	1.8431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.958	C2	C1	H5	121.984
C2	C1	H6	121.987	C2	C3	O4	179.983
H5	C1	H6	116.028

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: G3

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)