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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	-189.366129
Energy at 298.15K
HF Energy	-189.225192
Nuclear repulsion energy	87.700023

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	3101	2952	25.29	174.39	0.11	0.20
2	A₁	2310	2199	544.64	18.71	0.34	0.51
3	A₁	1753	1669	17.48	3.40	0.51	0.67
4	A₁	1550	1475	6.36	20.87	0.54	0.71
5	A₁	919	875	4.53	36.56	0.30	0.46
6	B₁	1041	991	24.65	0.25	0.75	0.86
7	B₁	756	719	22.42	3.46	0.75	0.86
8	B₁	232	221	0.81	4.97	0.75	0.86
9	B₂	3165	3013	14.51	118.78	0.75	0.86
10	B₂	1124	1070	0.96	0.06	0.75	0.86
11	B₂	513	489	17.48	1.28	0.75	0.86
12	B₂	84i	80i	16.69	0.07	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.881
C2	0.000	-0.563
C3	0.000	0.710
O4	0.000	1.916
H5	0.921	-2.464
H6	-0.921	-2.464

	C1	C2	C3	O4	H5	H6
C1		1.3185	2.5913	3.7972	1.0900	1.0900
C2	1.3185		1.2728	2.4787	2.1129	2.1129
C3	2.5913	1.2728		1.2059	3.3053	3.3053
O4	3.7972	2.4787	1.2059		4.4761	4.4761
H5	1.0900	2.1129	3.3053	4.4761		1.8416
H6	1.0900	2.1129	3.3053	4.4761	1.8416

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: B2PLYP=FULL/3-21G

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	122.349
C2	C1	H6	122.349	C2	C3	O4	180.000
H5	C1	H6	115.303

	hartrees
Energy at 0K	-189.366224
Energy at 298.15K
HF Energy	-189.224702
Nuclear repulsion energy	87.759728

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'	3172	3020	14.34	119.09	0.71	0.83
2	A'	3105	2956	24.93	162.90	0.11	0.20
3	A'	2286	2177	546.16	20.29	0.35	0.52
4	A'	1751	1667	16.15	3.08	0.55	0.71
5	A'	1553	1479	5.58	20.96	0.56	0.72
6	A'	1124	1070	4.53	1.12	0.18	0.31
7	A'	926	882	3.94	34.76	0.28	0.44
8	A'	517	492	17.29	2.17	0.68	0.81
9	A'	109	104	17.51	1.95	0.74	0.85
10	A"	1044	994	25.37	0.33	0.75	0.86
11	A"	754	718	20.43	3.77	0.75	0.86
12	A"	251	239	0.07	5.79	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.534	-1.792
C2	0.000	-0.585
C3	-0.189	0.679
O4	-0.451	1.854
H5	1.612	-1.957
H6	-0.075	-2.694

	C1	C2	C3	O4	H5	H6
C1		1.3201	2.5742	3.7769	1.0903	1.0886
C2	1.3201		1.2774	2.4803	2.1168	2.1108
C3	2.5742	1.2774		1.2044	3.1919	3.3748
O4	3.7769	2.4803	1.2044		4.3336	4.5639
H5	1.0903	2.1168	3.1919	4.3336		1.8410
H6	1.0886	2.1108	3.3748	4.5639	1.8410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	164.624	C2	C1	H5	122.567
C2	C1	H6	122.108	C2	C3	O4	175.902
H5	C1	H6	115.326

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)