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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	-190.545439
Energy at 298.15K
HF Energy	-190.325951
Nuclear repulsion energy	88.332159

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	3098	3098	36.91	206.10	0.13	0.24
2	A₁	2318	2318	837.24	31.37	0.37	0.54
3	A₁	1783	1783	22.39	2.94	0.49	0.65
4	A₁	1504	1504	4.07	16.90	0.53	0.70
5	A₁	921	921	5.77	41.81	0.27	0.42
6	B₁	1014	1014	24.51	0.38	0.75	0.86
7	B₁	652	652	23.67	1.09	0.75	0.86
8	B₁	219	219	0.77	3.59	0.75	0.86
9	B₂	3169	3169	15.00	137.66	0.75	0.86
10	B₂	1083	1083	1.38	0.21	0.75	0.86
11	B₂	472	472	13.52	2.01	0.75	0.86
12	B₂	139i	139i	19.10	0.09	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.875
C2	0.000	-0.556
C3	0.000	0.720
O4	0.000	1.897
H5	0.922	-2.455
H6	-0.922	-2.455

	C1	C2	C3	O4	H5	H6
C1		1.3190	2.5946	3.7719	1.0894	1.0894
C2	1.3190		1.2756	2.4529	2.1113	2.1113
C3	2.5946	1.2756		1.1773	3.3061	3.3061
O4	3.7719	2.4529	1.1773		4.4488	4.4488
H5	1.0894	2.1113	3.3061	4.4488		1.8438
H6	1.0894	2.1113	3.3061	4.4488	1.8438

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: B2PLYP=FULL/6-311G*

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	122.190
C2	C1	H6	122.190	C2	C3	O4	180.000
H5	C1	H6	115.619

	hartrees
Energy at 0K	-190.546620
Energy at 298.15K
HF Energy	-190.325632
Nuclear repulsion energy	88.566537

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'	3189	3189	13.57	121.35	0.68	0.81
2	A'	3108	3108	34.86	156.84	0.15	0.26
3	A'	2218	2218	833.03	39.00	0.40	0.57
4	A'	1749	1749	7.67	1.46	0.72	0.84
5	A'	1510	1510	1.25	17.15	0.57	0.72
6	A'	1091	1091	16.94	4.61	0.12	0.22
7	A'	943	943	2.81	35.52	0.19	0.32
8	A'	511	511	13.30	5.17	0.57	0.73
9	A'	161	161	22.28	6.46	0.74	0.85
10	A"	1020	1020	26.48	0.57	0.75	0.86
11	A"	709	709	14.81	1.83	0.75	0.86
12	A"	276	276	1.96	5.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.023	-1.505
C2	0.000	-0.657
C3	-0.353	0.595
O4	-0.869	1.646
H5	2.064	-1.182
H6	0.865	-2.581

	C1	C2	C3	O4	H5	H6
C1		1.3288	2.5109	3.6755	1.0895	1.0871
C2	1.3288		1.3011	2.4617	2.1296	2.1090
C3	2.5109	1.3011		1.1707	3.0001	3.4013
O4	3.6755	2.4617	1.1707		4.0742	4.5685
H5	1.0895	2.1296	3.0001	4.0742		1.8417
H6	1.0871	2.1090	3.4013	4.5685	1.8417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	145.390	C2	C1	H5	123.128
C2	C1	H6	121.281	C2	C3	O4	169.630
H5	C1	H6	115.590

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)