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	hartrees
Energy at 0K	-343.360690
Energy at 298.15K	-343.365184
Nuclear repulsion energy	264.898944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3123	4.53
2	A₁	2987	2976	0.10
3	A₁	1731	1724	19.85
4	A₁	1553	1547	4.62
5	A₁	1383	1378	14.36
6	A₁	1177	1173	110.43
7	A₁	1039	1035	22.60
8	A₁	806	803	1.86
9	A₁	556	553	5.10
10	A₁	370	369	11.52
11	A₂	1105	1101	0.00
12	A₂	981	978	0.00
13	A₂	626	623	0.00
14	A₂	236	235	0.00
15	B₁	3022	3010	1.19
16	B₁	932	929	22.58
17	B₁	783	780	20.44
18	B₁	427	425	1.18
19	B₁	89	89	15.08
20	B₂	3114	3102	2.82
21	B₂	1699	1692	420.50
22	B₂	1294	1289	13.60
23	B₂	1189	1184	2.29
24	B₂	1070	1066	3.75
25	B₂	770	767	4.43
26	B₂	670	667	1.92
27	B₂	507	505	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.099
C2	0.000	1.215	0.150
C3	0.000	-1.215	0.150
C4	0.000	0.676	-1.253
C5	0.000	-0.676	-1.253
O6	0.000	2.395	0.461
O7	0.000	-2.395	0.461
H8	0.885	0.000	1.751
H9	-0.885	0.000	1.751
H10	0.000	1.340	-2.117
H11	0.000	-1.340	-2.117

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5413	1.5413	2.4469	2.4469	2.4783	2.4783	1.0997	1.0997	3.4837	3.4837
C2	1.5413		2.4299	1.5029	2.3549	1.2201	3.6231	2.1960	2.1960	2.2707	3.4157
C3	1.5413	2.4299		2.3549	1.5029	3.6231	1.2201	2.1960	2.1960	3.4157	2.2707
C4	2.4469	1.5029	2.3549		1.3526	2.4270	3.5169	3.2037	3.2037	1.0895	2.1935
C5	2.4469	2.3549	1.5029	1.3526		3.5169	2.4270	3.2037	3.2037	2.1935	1.0895
O6	2.4783	1.2201	3.6231	2.4270	3.5169		4.7897	2.8607	2.8607	2.7855	4.5380
O7	2.4783	3.6231	1.2201	3.5169	2.4270	4.7897		2.8607	2.8607	4.5380	2.7855
H8	1.0997	2.1960	2.1960	3.2037	3.2037	2.8607	2.8607		1.7709	4.1881	4.1881
H9	1.0997	2.1960	2.1960	3.2037	3.2037	2.8607	2.8607	1.7709		4.1881	4.1881
H10	3.4837	2.2707	3.4157	1.0895	2.1935	2.7855	4.5380	4.1881	4.1881		2.6795
H11	3.4837	3.4157	2.2707	2.1935	1.0895	4.5380	2.7855	4.1881	4.1881	2.6795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.976	C1	C2	O6	127.266
C1	C3	C5	106.976	C1	C3	O7	127.266
C2	C1	C3	104.042	C2	C1	H8	111.405
C2	C1	H9	111.405	C2	C4	C5	111.003
C2	C4	H10	121.483	C3	C1	H8	111.405
C3	C1	H9	111.405	C3	C5	C4	111.003
C3	C5	H11	121.483	C4	C2	O6	125.757
C4	C5	H11	127.515	C5	C3	O7	125.757
C5	C4	H10	127.515	H8	C1	H9	107.249

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

using model chemistry: BLYP/6-311G**

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	-0.220
2	C	0.154
3	C	0.154
4	C	-0.079
5	C	-0.079
6	O	-0.244
7	O	-0.244
8	H	0.161
9	H	0.161
10	H	0.118
11	H	0.118

<r²>	191.558
(<r²>)^1/2	13.840

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

using model chemistry: BLYP/6-311G**

States and conformations

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