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	hartrees
Energy at 0K	-338.521257
Energy at 298.15K	-338.525286
Nuclear repulsion energy	258.869719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3413	3118	3.89
2	A₁	3264	2982	6.99
3	A₁	1773	1620	0.31
4	A₁	1663	1520	6.51
5	A₁	1557	1423	9.57
6	A₁	1210	1105	91.78
7	A₁	1097	1003	14.88
8	A₁	832	760	0.38
9	A₁	558	510	1.54
10	A₁	364	333	5.78
11	A₂	1175	1074	0.00
12	A₂	995	909	0.00
13	A₂	624	570	0.00
14	A₂	231	211	0.00
15	B₁	3367	3076	0.88
16	B₁	948	866	13.37
17	B₁	784	716	14.40
18	B₁	428	391	2.84
19	B₁	75	68	5.05
20	B₂	3382	3090	15.79
21	B₂	1747	1596	58.11
22	B₂	1376	1257	14.15
23	B₂	1281	1170	2.87
24	B₂	1099	1004	0.19
25	B₂	831	759	1.23
26	B₂	697	637	0.02
27	B₂	507	463	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.116
C2	0.000	1.245	0.149
C3	0.000	-1.245	0.149
C4	0.000	0.680	-1.274
C5	0.000	-0.680	-1.274
O6	0.000	2.467	0.475
O7	0.000	-2.467	0.475
H8	0.897	0.000	1.771
H9	-0.897	0.000	1.771
H10	0.000	1.334	-2.165
H11	0.000	-1.334	-2.165

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5766	1.5766	2.4850	2.4850	2.5486	2.5486	1.1106	1.1106	3.5417	3.5417
C2	1.5766		2.4899	1.5311	2.3935	1.2645	3.7259	2.2329	2.2329	2.3152	3.4647
C3	1.5766	2.4899		2.3935	1.5311	3.7259	1.2645	2.2329	2.2329	3.4647	2.3152
C4	2.4850	1.5311	2.3935		1.3594	2.5006	3.5999	3.2464	3.2464	1.1052	2.2020
C5	2.4850	2.3935	1.5311	1.3594		3.5999	2.5006	3.2464	3.2464	2.2020	1.1052
O6	2.5486	1.2645	3.7259	2.5006	3.5999		4.9333	2.9271	2.9271	2.8724	4.6277
O7	2.5486	3.7259	1.2645	3.5999	2.5006	4.9333		2.9271	2.9271	4.6277	2.8724
H8	1.1106	2.2329	2.2329	3.2464	3.2464	2.9271	2.9271		1.7939	4.2514	4.2514
H9	1.1106	2.2329	2.2329	3.2464	3.2464	2.9271	2.9271	1.7939		4.2514	4.2514
H10	3.5417	2.3152	3.4647	1.1052	2.2020	2.8724	4.6277	4.2514	4.2514		2.6685
H11	3.5417	3.4647	2.3152	2.2020	1.1052	4.6277	2.8724	4.2514	4.2514	2.6685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.181	C1	C2	O6	127.199
C1	C3	C5	106.181	C1	C3	O7	127.199
C2	C1	C3	104.307	C2	C1	H8	111.210
C2	C1	H9	111.210	C2	C4	C5	111.666
C2	C4	H10	122.017	C3	C1	H8	111.210
C3	C1	H9	111.210	C3	C5	C4	111.666
C3	C5	H11	122.017	C4	C2	O6	126.620
C4	C5	H11	126.318	C5	C3	O7	126.620
C5	C4	H10	126.318	H8	C1	H9	107.732

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

using model chemistry: PBEPBE/STO-3G

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	-0.186
2	C	0.129
3	C	0.129
4	C	-0.089
5	C	-0.089
6	O	-0.148
7	O	-0.148
8	H	0.100
9	H	0.100
10	H	0.100
11	H	0.100

<r²>	196.580
(<r²>)^1/2	14.021

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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