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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	-188.878017
Energy at 298.15K
HF Energy	-188.475343
Nuclear repulsion energy	87.225835

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	3108	2968	26.80	173.18	0.11	0.20
2	A₁	2287	2183	425.45	14.34	0.34	0.51
3	A₁	1730	1652	7.76	12.12	0.44	0.61
4	A₁	1566	1495	7.24	22.73	0.53	0.69
5	A₁	902	861	1.05	29.96	0.30	0.46
6	B₁	1044	997	25.91	0.00	0.75	0.86
7	B₁	722	690	18.59	1.91	0.75	0.86
8	B₁	203	194	1.02	4.22	0.75	0.86
9	B₂	3174	3030	16.44	110.85	0.75	0.86
10	B₂	1143	1091	1.14	0.03	0.75	0.86
11	B₂	476	455	13.32	0.93	0.75	0.86
12	B₂	194i	185i	20.66	0.35	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.892
C2	0.000	-0.566
C3	0.000	0.715
O4	0.000	1.927
H5	0.921	-2.478
H6	-0.921	-2.478

	C1	C2	C3	O4	H5	H6
C1		1.3262	2.6070	3.8194	1.0914	1.0914
C2	1.3262		1.2807	2.4931	2.1222	2.1222
C3	2.6070	1.2807		1.2124	3.3229	3.3229
O4	3.8194	2.4931	1.2124		4.5003	4.5003
H5	1.0914	2.1222	3.3229	4.5003		1.8419
H6	1.0914	2.1222	3.3229	4.5003	1.8419

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2=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	122.456
C2	C1	H6	122.456	C2	C3	O4	180.000
H5	C1	H6	115.088

	hartrees
Energy at 0K	-188.879398
Energy at 298.15K
HF Energy	-188.471740
Nuclear repulsion energy	87.389577

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	3045	15.43	109.44	0.65	0.79
2	A'	3113	2972	25.19	141.09	0.12	0.21
3	A'	2211	2111	429.36	20.66	0.37	0.54
4	A'	1720	1642	5.33	9.67	0.48	0.65
5	A'	1568	1497	4.94	21.44	0.54	0.70
6	A'	1129	1078	12.70	3.11	0.12	0.22
7	A'	920	878	0.91	27.22	0.24	0.39
8	A'	518	494	14.30	3.45	0.61	0.76
9	A'	187	179	18.68	3.53	0.70	0.82
10	A"	1032	985	28.47	0.20	0.75	0.86
11	A"	745	712	12.55	2.85	0.75	0.86
12	A"	275	263	0.78	6.17	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.901	-1.620
C2	0.000	-0.639
C3	-0.312	0.622
O4	-0.765	1.741
H5	1.978	-1.440
H6	0.607	-2.669

	C1	C2	C3	O4	H5	H6
C1		1.3325	2.5495	3.7516	1.0921	1.0892
C2	1.3325		1.2989	2.4997	2.1344	2.1188
C3	2.5495	1.2989		1.2071	3.0819	3.4167
O4	3.7516	2.4997	1.2071		4.2006	4.6182
H5	1.0921	2.1344	3.0819	4.2006		1.8416
H6	1.0892	2.1188	3.4167	4.6182	1.8416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	151.340	C2	C1	H5	123.060
C2	C1	H6	121.748	C2	C3	O4	171.853
H5	C1	H6	115.193

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2=FULL/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)