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	hartrees
Energy at 0K	-343.146670
Energy at 298.15K	-343.151160
HF Energy	-343.146670
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3125	6.77
2	A₁	3028	2969	0.11
3	A₁	1779	1745	18.71
4	A₁	1587	1556	4.20
5	A₁	1415	1388	12.90
6	A₁	1219	1195	117.79
7	A₁	1058	1037	15.76
8	A₁	828	812	1.06
9	A₁	562	551	4.42
10	A₁	374	367	12.71
11	A₂	1128	1106	0.00
12	A₂	978	959	0.00
13	A₂	627	615	0.00
14	A₂	235	230	0.00
15	B₁	3073	3012	1.16
16	B₁	946	927	23.63
17	B₁	790	774	19.85
18	B₁	424	415	0.82
19	B₁	87	85	15.89
20	B₂	3166	3104	3.40
21	B₂	1748	1714	396.60
22	B₂	1321	1296	13.52
23	B₂	1216	1192	1.21
24	B₂	1105	1083	3.70
25	B₂	793	778	3.18
26	B₂	678	664	1.97
27	B₂	510	500	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.093
C2	0.000	1.209	0.149
C3	0.000	-1.209	0.149
C4	0.000	0.677	-1.250
C5	0.000	-0.677	-1.250
O6	0.000	2.390	0.462
O7	0.000	-2.390	0.462
H8	0.885	0.000	1.746
H9	-0.885	0.000	1.746
H10	0.000	1.339	-2.115
H11	0.000	-1.339	-2.115

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5344	1.5344	2.4390	2.4390	2.4719	2.4719	1.0996	1.0996	3.4762	3.4762
C2	1.5344		2.4190	1.4971	2.3484	1.2212	3.6130	2.1901	2.1901	2.2674	3.4088
C3	1.5344	2.4190		2.3484	1.4971	3.6130	1.2212	2.1901	2.1901	3.4088	2.2674
C4	2.4390	1.4971	2.3484		1.3533	2.4220	3.5121	3.1966	3.1966	1.0892	2.1934
C5	2.4390	2.3484	1.4971	1.3533		3.5121	2.4220	3.1966	3.1966	2.1934	1.0892
O6	2.4719	1.2212	3.6130	2.4220	3.5121		4.7799	2.8538	2.8538	2.7826	4.5326
O7	2.4719	3.6130	1.2212	3.5121	2.4220	4.7799		2.8538	2.8538	4.5326	2.7826
H8	1.0996	2.1901	2.1901	3.1966	3.1966	2.8538	2.8538		1.7694	4.1812	4.1812
H9	1.0996	2.1901	2.1901	3.1966	3.1966	2.8538	2.8538	1.7694		4.1812	4.1812
H10	3.4762	2.2674	3.4088	1.0892	2.1934	2.7826	4.5326	4.1812	4.1812		2.6782
H11	3.4762	3.4088	2.2674	2.1934	1.0892	4.5326	2.7826	4.1812	4.1812	2.6782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.640	C1	C2	O6	127.430
C1	C3	C5	106.640	C1	C3	O7	127.430
C2	C1	C3	104.611	C2	C1	H8	111.244
C2	C1	H9	111.244	C2	C4	C5	111.055
C2	C4	H10	121.382	C3	C1	H8	111.244
C3	C1	H9	111.244	C3	C5	C4	111.055
C3	C5	H11	121.382	C4	C2	O6	125.930
C4	C5	H11	127.563	C5	C3	O7	125.930
C5	C4	H10	127.563	H8	C1	H9	107.319

All results from a given calculation for C₅H₄O₂ (4-Cyclopentene-1,3-dione)

using model chemistry: B97D3/6-31G*

States and conformations

	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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Number	Element	Mulliken
1	C	-0.459
2	C	0.420
3	C	0.420
4	C	-0.149
5	C	-0.149
6	O	-0.431
7	O	-0.431
8	H	0.213
9	H	0.213
10	H	0.177
11	H	0.177

<r²>	190.189
(<r²>)^1/2	13.791

All results from a given calculation for C5H4O2 (4-Cyclopentene-1,3-dione)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₅H₄O₂ (4-Cyclopentene-1,3-dione)