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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	-188.910171
Energy at 298.15K
HF Energy	-188.472117
Nuclear repulsion energy	86.643520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3052	2960
2	A₁	2213	2146
3	A₁	1665	1615
4	A₁	1535	1488
5	A₁	869	843
6	B₁	1003	973
7	B₁	705	684
8	B₁	202	196
9	B₂	3115	3021
10	B₂	1120	1086
11	B₂	462	448
12	B₂	176i	170i

Atom	y (Å)	z (Å)
C1	0.000	-1.904
C2	0.000	-0.570
C3	0.000	0.716
O4	0.000	1.942
H5	0.925	-2.491
H6	-0.925	-2.491

	C1	C2	C3	O4	H5	H6
C1		1.3336	2.6196	3.8454	1.0957	1.0957
C2	1.3336		1.2860	2.5118	2.1322	2.1322
C3	2.6196	1.2860		1.2258	3.3379	3.3379
O4	3.8454	2.5118	1.2258		4.5284	4.5284
H5	1.0957	2.1322	3.3379	4.5284		1.8496
H6	1.0957	2.1322	3.3379	4.5284	1.8496

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP4/3-21G

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	122.433
C2	C1	H6	122.433	C2	C3	O4	180.000
H5	C1	H6	115.134

	hartrees
Energy at 0K	-188.911407
Energy at 298.15K
HF Energy	-188.468311
Nuclear repulsion energy	86.789618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3132	3038
2	A'	3059	2966
3	A'	2129	2064
4	A'	1658	1608
5	A'	1534	1487
6	A'	1110	1076
7	A'	884	857
8	A'	483	468
9	A'	185	179
10	A"	995	965
11	A"	720	698
12	A"	266	258

Atom	x (Å)	y (Å)
C1	0.898	-1.635
C2	0.000	-0.642
C3	-0.307	0.625
O4	-0.765	1.758
H5	1.981	-1.462
H6	0.594	-2.685

	C1	C2	C3	O4	H5	H6
C1		1.3392	2.5616	3.7789	1.0961	1.0935
C2	1.3392		1.3038	2.5188	2.1438	2.1279
C3	2.5616	1.3038		1.2218	3.0968	3.4309
O4	3.7789	2.5188	1.2218		4.2319	4.6463
H5	1.0961	2.1438	3.0968	4.2319		1.8494
H6	1.0935	2.1279	3.4309	4.6463	1.8494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	151.483	C2	C1	H5	123.047
C2	C1	H6	121.693	C2	C3	O4	171.573
H5	C1	H6	115.260

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP4/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)