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	hartrees
Energy at 0K	-343.371903
Energy at 298.15K	-343.376617
HF Energy	-343.371903
Nuclear repulsion energy	268.463972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3106	0.51
2	A₁	3093	2959	0.46
3	A₁	1872	1791	35.76
4	A₁	1663	1591	4.99
5	A₁	1413	1351	19.98
6	A₁	1266	1211	117.32
7	A₁	1070	1023	9.93
8	A₁	855	818	2.90
9	A₁	582	557	3.52
10	A₁	394	377	17.53
11	A₂	1161	1111	0.00
12	A₂	1044	999	0.00
13	A₂	665	636	0.00
14	A₂	248	238	0.00
15	B₁	3142	3006	0.03
16	B₁	977	935	26.41
17	B₁	819	783	21.39
18	B₁	432	413	0.10
19	B₁	82	79	18.32
20	B₂	3225	3085	0.32
21	B₂	1834	1754	608.24
22	B₂	1345	1287	16.93
23	B₂	1258	1204	0.41
24	B₂	1146	1096	3.08
25	B₂	825	789	4.73
26	B₂	696	666	0.69
27	B₂	531	508	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.087
C2	0.000	1.198	0.151
C3	0.000	-1.198	0.151
C4	0.000	0.666	-1.245
C5	0.000	-0.666	-1.245
O6	0.000	2.356	0.459
O7	0.000	-2.356	0.459
H8	0.880	0.000	1.729
H9	-0.880	0.000	1.729
H10	0.000	1.324	-2.102
H11	0.000	-1.324	-2.102

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5202	1.5202	2.4255	2.4255	2.4387	2.4387	1.0894	1.0894	3.4531	3.4531
C2	1.5202		2.3961	1.4945	2.3290	1.1986	3.5678	2.1677	2.1677	2.2570	3.3820
C3	1.5202	2.3961		2.3290	1.4945	3.5678	1.1986	2.1677	2.1677	3.3820	2.2570
C4	2.4255	1.4945	2.3290		1.3316	2.4007	3.4697	3.1723	3.1723	1.0805	2.1664
C5	2.4255	2.3290	1.4945	1.3316		3.4697	2.4007	3.1723	3.1723	2.1664	1.0805
O6	2.4387	1.1986	3.5678	2.4007	3.4697		4.7130	2.8178	2.8178	2.7617	4.4839
O7	2.4387	3.5678	1.1986	3.4697	2.4007	4.7130		2.8178	2.8178	4.4839	2.7617
H8	1.0894	2.1677	2.1677	3.1723	3.1723	2.8178	2.8178		1.7605	4.1478	4.1478
H9	1.0894	2.1677	2.1677	3.1723	3.1723	2.8178	2.8178	1.7605		4.1478	4.1478
H10	3.4531	2.2570	3.3820	1.0805	2.1664	2.7617	4.4839	4.1478	4.1478		2.6476
H11	3.4531	3.3820	2.2570	2.1664	1.0805	4.4839	2.7617	4.1478	4.1478	2.6476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.130	C1	C2	O6	127.124
C1	C3	C5	107.130	C1	C3	O7	127.124
C2	C1	C3	104.014	C2	C1	H8	111.263
C2	C1	H9	111.263	C2	C4	C5	110.863
C2	C4	H10	121.622	C3	C1	H8	111.263
C3	C1	H9	111.263	C3	C5	C4	110.863
C3	C5	H11	121.622	C4	C2	O6	125.746
C4	C5	H11	127.515	C5	C3	O7	125.746
C5	C4	H10	127.515	H8	C1	H9	107.809

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.366
2	C	0.883
3	C	0.883
4	C	-0.617
5	C	-0.617
6	O	-0.829
7	O	-0.829
8	H	0.277
9	H	0.277
10	H	0.470
11	H	0.470

<r²>	186.977
(<r²>)^1/2	13.674

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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