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	hartrees
Energy at 0K	-341.071612
Energy at 298.15K	-341.076200
Nuclear repulsion energy	263.459819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3166	1.85
2	A₁	3023	2995	1.10
3	A₁	1714	1699	6.62
4	A₁	1576	1562	5.24
5	A₁	1411	1398	20.80
6	A₁	1170	1159	89.43
7	A₁	1058	1049	53.15
8	A₁	815	808	1.74
9	A₁	556	551	5.29
10	A₁	359	356	8.43
11	A₂	1166	1156	0.00
12	A₂	1020	1011	0.00
13	A₂	659	653	0.00
14	A₂	266	263	0.00
15	B₁	3066	3038	0.01
16	B₁	952	944	39.75
17	B₁	803	796	22.23
18	B₁	441	437	6.55
19	B₁	98	97	13.83
20	B₂	3169	3141	0.21
21	B₂	1680	1665	239.23
22	B₂	1313	1301	16.80
23	B₂	1222	1211	8.48
24	B₂	1064	1054	1.31
25	B₂	785	778	1.79
26	B₂	678	672	2.51
27	B₂	494	490	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.089
C2	0.000	1.220	0.150
C3	0.000	-1.220	0.150
C4	0.000	0.677	-1.253
C5	0.000	-0.677	-1.253
O6	0.000	2.420	0.467
O7	0.000	-2.420	0.467
H8	0.893	0.000	1.738
H9	-0.893	0.000	1.738
H10	0.000	1.334	-2.122
H11	0.000	-1.334	-2.122

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5399	1.5399	2.4377	2.4377	2.4990	2.4990	1.1045	1.1045	3.4769	3.4769
C2	1.5399		2.4400	1.5038	2.3588	1.2415	3.6540	2.1934	2.1934	2.2741	3.4176
C3	1.5399	2.4400		2.3588	1.5038	3.6540	1.2415	2.1934	2.1934	3.4176	2.2741
C4	2.4377	1.5038	2.3588		1.3535	2.4488	3.5423	3.1942	3.1942	1.0894	2.1903
C5	2.4377	2.3588	1.5038	1.3535		3.5423	2.4488	3.1942	3.1942	2.1903	1.0894
O6	2.4990	1.2415	3.6540	2.4488	3.5423		4.8405	2.8762	2.8762	2.8074	4.5599
O7	2.4990	3.6540	1.2415	3.5423	2.4488	4.8405		2.8762	2.8762	4.5599	2.8074
H8	1.1045	2.1934	2.1934	3.1942	3.1942	2.8762	2.8762		1.7869	4.1807	4.1807
H9	1.1045	2.1934	2.1934	3.1942	3.1942	2.8762	2.8762	1.7869		4.1807	4.1807
H10	3.4769	2.2741	3.4176	1.0894	2.1903	2.8074	4.5599	4.1807	4.1807		2.6674
H11	3.4769	3.4176	2.2741	2.1903	1.0894	4.5599	2.8074	4.1807	4.1807	2.6674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.426	C1	C2	O6	127.590
C1	C3	C5	106.426	C1	C3	O7	127.590
C2	C1	C3	104.795	C2	C1	H8	111.021
C2	C1	H9	111.021	C2	C4	C5	111.177
C2	C4	H10	121.736	C3	C1	H8	111.021
C3	C1	H9	111.021	C3	C5	C4	111.177
C3	C5	H11	121.736	C4	C2	O6	125.985
C4	C5	H11	127.087	C5	C3	O7	125.985
C5	C4	H10	127.087	H8	C1	H9	107.986

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

using model chemistry: PBEPBE/3-21G

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	-0.560
2	C	0.384
3	C	0.384
4	C	-0.207
5	C	-0.207
6	O	-0.411
7	O	-0.411
8	H	0.278
9	H	0.278
10	H	0.236
11	H	0.236

<r²>	193.077
(<r²>)^1/2	13.895

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

using model chemistry: PBEPBE/3-21G

States and conformations

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