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	hartrees
Energy at 0K	-341.415288
Energy at 298.15K	-341.420327
Nuclear repulsion energy	269.880057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3390	3070	1.32
2	A₁	3218	2914	0.33
3	A₁	2055	1861	44.44
4	A₁	1786	1617	3.13
5	A₁	1547	1401	17.04
6	A₁	1363	1234	132.71
7	A₁	1164	1054	8.52
8	A₁	903	818	2.52
9	A₁	616	558	4.25
10	A₁	422	382	25.27
11	A₂	1248	1130	0.00
12	A₂	1135	1027	0.00
13	A₂	719	651	0.00
14	A₂	272	246	0.00
15	B₁	3266	2957	1.13
16	B₁	1075	973	34.35
17	B₁	887	803	21.89
18	B₁	486	441	0.44
19	B₁	97	88	19.49
20	B₂	3367	3049	0.75
21	B₂	2016	1826	707.13
22	B₂	1465	1326	17.99
23	B₂	1371	1242	1.42
24	B₂	1237	1120	7.10
25	B₂	883	800	1.66
26	B₂	737	668	0.71
27	B₂	565	512	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.090
C2	0.000	1.195	0.152
C3	0.000	-1.195	0.152
C4	0.000	0.661	-1.244
C5	0.000	-0.661	-1.244
O6	0.000	2.336	0.456
O7	0.000	-2.336	0.456
H8	0.877	0.000	1.728
H9	-0.877	0.000	1.728
H10	0.000	1.315	-2.095
H11	0.000	-1.315	-2.095

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5191	1.5191	2.4260	2.4260	2.4209	2.4209	1.0840	1.0840	3.4464	3.4464
C2	1.5191		2.3894	1.4942	2.3224	1.1810	3.5438	2.1631	2.1631	2.2508	3.3687
C3	1.5191	2.3894		2.3224	1.4942	3.5438	1.1810	2.1631	2.1631	3.3687	2.2508
C4	2.4260	1.4942	2.3224		1.3229	2.3857	3.4457	3.1681	3.1681	1.0734	2.1519
C5	2.4260	2.3224	1.4942	1.3229		3.4457	2.3857	3.1681	3.1681	2.1519	1.0734
O6	2.4209	1.1810	3.5438	2.3857	3.4457		4.6722	2.8010	2.8010	2.7478	4.4537
O7	2.4209	3.5438	1.1810	3.4457	2.3857	4.6722		2.8010	2.8010	4.4537	2.7478
H8	1.0840	2.1631	2.1631	3.1681	3.1681	2.8010	2.8010		1.7534	4.1371	4.1371
H9	1.0840	2.1631	2.1631	3.1681	3.1681	2.8010	2.8010	1.7534		4.1371	4.1371
H10	3.4464	2.2508	3.3687	1.0734	2.1519	2.7478	4.4537	4.1371	4.1371		2.6293
H11	3.4464	3.3687	2.2508	2.1519	1.0734	4.4537	2.7478	4.1371	4.1371	2.6293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.238	C1	C2	O6	126.976
C1	C3	C5	107.238	C1	C3	O7	126.976
C2	C1	C3	103.711	C2	C1	H8	111.300
C2	C1	H9	111.300	C2	C4	C5	110.907
C2	C4	H10	121.609	C3	C1	H8	111.300
C3	C1	H9	111.300	C3	C5	C4	110.907
C3	C5	H11	121.609	C4	C2	O6	125.787
C4	C5	H11	127.484	C5	C3	O7	125.787
C5	C4	H10	127.484	H8	C1	H9	107.951

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

using model chemistry: HF/6-31G(2df,p)

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	-0.445
2	C	0.474
3	C	0.474
4	C	-0.219
5	C	-0.219
6	O	-0.419
7	O	-0.419
8	H	0.194
9	H	0.194
10	H	0.193
11	H	0.193

<r²>	185.232
(<r²>)^1/2	13.610

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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