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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	-190.153120
Energy at 298.15K
HF Energy	-189.541855
Nuclear repulsion energy	87.441538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3152	3025
2	A₁	2274	2182
3	A₁	1746	1675
4	A₁	1512	1451
5	A₁	907	870
6	B₁	983	943
7	B₁	587	563
8	B₁	200	192
9	B₂	3235	3105
10	B₂	1078	1035
11	B₂	378	363
12	B₂	209i	200i

Atom	y (Å)	z (Å)
C1	0.000	-1.896
C2	0.000	-0.563
C3	0.000	0.724
O4	0.000	1.919
H5	0.924	-2.469
H6	-0.924	-2.469

	C1	C2	C3	O4	H5	H6
C1		1.3332	2.6205	3.8149	1.0872	1.0872
C2	1.3332		1.2873	2.4817	2.1181	2.1181
C3	2.6205	1.2873		1.1944	3.3242	3.3242
O4	3.8149	2.4817	1.1944		4.4839	4.4839
H5	1.0872	2.1181	3.3242	4.4839		1.8483
H6	1.0872	2.1181	3.3242	4.4839	1.8483

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD(T)/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	121.786
C2	C1	H6	121.786	C2	C3	O4	180.000
H5	C1	H6	116.428

	hartrees
Energy at 0K	-190.156882
Energy at 298.15K
HF Energy	-189.539497
Nuclear repulsion energy	87.783318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3259	3127
2	A'	3167	3039
3	A'	2126	2041
4	A'	1702	1634
5	A'	1512	1450
6	A'	1093	1049
7	A'	938	900
8	A'	496	476
9	A'	208	200
10	A"	989	949
11	A"	692	664
12	A"	263	253

Atom	x (Å)	y (Å)
C1	0.202	-1.802
C2	-0.389	-0.591
C3	0.000	0.681
O4	0.030	1.865
H5	1.280	-1.941
H6	-0.398	-2.706

	C1	C2	C3	O4	H5	H6
C1		1.3472	2.4918	3.6710	1.0871	1.0847
C2	1.3472		1.3309	2.4917	2.1462	2.1144
C3	2.4918	1.3309		1.1838	2.9181	3.4106
O4	3.6710	2.4917	1.1838		4.0058	4.5907
H5	1.0871	2.1462	2.9181	4.0058		1.8443
H6	1.0847	2.1144	3.4106	4.5907	1.8443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	137.004	C2	C1	H5	123.340
C2	C1	H6	120.407	C2	C3	O4	164.470
H5	C1	H6	116.253

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD(T)/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)