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	hartrees
Energy at 0K	-342.976437
Energy at 298.15K	-342.981107
HF Energy	-342.976437
Nuclear repulsion energy	267.548547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3113	0.95
2	A₁	3110	2956	0.69
3	A₁	1885	1791	23.17
4	A₁	1664	1581	5.38
5	A₁	1440	1368	18.16
6	A₁	1281	1217	128.09
7	A₁	1084	1030	12.09
8	A₁	866	823	1.04
9	A₁	579	550	4.19
10	A₁	390	371	16.26
11	A₂	1157	1099	0.00
12	A₂	1018	967	0.00
13	A₂	651	618	0.00
14	A₂	248	236	0.00
15	B₁	3159	3002	0.01
16	B₁	977	929	30.48
17	B₁	812	772	22.47
18	B₁	439	417	0.71
19	B₁	94	89	17.20
20	B₂	3255	3093	0.49
21	B₂	1853	1761	459.58
22	B₂	1361	1293	17.25
23	B₂	1261	1198	1.14
24	B₂	1157	1099	3.26
25	B₂	836	795	2.02
26	B₂	696	662	1.90
27	B₂	525	499	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.085
C2	0.000	1.198	0.149
C3	0.000	-1.198	0.149
C4	0.000	0.671	-1.244
C5	0.000	-0.671	-1.244
O6	0.000	2.367	0.460
O7	0.000	-2.367	0.460
H8	0.882	0.000	1.735
H9	-0.882	0.000	1.735
H10	0.000	1.332	-2.104
H11	0.000	-1.332	-2.104

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5201	1.5201	2.4238	2.4238	2.4476	2.4476	1.0954	1.0954	3.4563	3.4563
C2	1.5201		2.3958	1.4896	2.3311	1.2093	3.5780	2.1743	2.1743	2.2574	3.3882
C3	1.5201	2.3958		2.3311	1.4896	3.5780	1.2093	2.1743	2.1743	3.3882	2.2574
C4	2.4238	1.4896	2.3311		1.3419	2.4042	3.4830	3.1786	3.1786	1.0850	2.1801
C5	2.4238	2.3311	1.4896	1.3419		3.4830	2.4042	3.1786	3.1786	2.1801	1.0850
O6	2.4476	1.2093	3.5780	2.4042	3.4830		4.7331	2.8290	2.8290	2.7651	4.5009
O7	2.4476	3.5780	1.2093	3.4830	2.4042	4.7331		2.8290	2.8290	4.5009	2.7651
H8	1.0954	2.1743	2.1743	3.1786	3.1786	2.8290	2.8290		1.7631	4.1585	4.1585
H9	1.0954	2.1743	2.1743	3.1786	3.1786	2.8290	2.8290	1.7631		4.1585	4.1585
H10	3.4563	2.2574	3.3882	1.0850	2.1801	2.7651	4.5009	4.1585	4.1585		2.6648
H11	3.4563	3.3882	2.2574	2.1801	1.0850	4.5009	2.7651	4.1585	4.1585	2.6648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.280	C1	C2	O6	127.099
C1	C3	C5	107.280	C1	C3	O7	127.099
C2	C1	C3	104.008	C2	C1	H8	111.434
C2	C1	H9	111.434	C2	C4	C5	110.717
C2	C4	H10	121.720	C3	C1	H8	111.434
C3	C1	H9	111.434	C3	C5	C4	110.717
C3	C5	H11	121.720	C4	C2	O6	125.621
C4	C5	H11	127.564	C5	C3	O7	125.621
C5	C4	H10	127.564	H8	C1	H9	107.174

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

using model chemistry: PBE1PBE/6-31G*

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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Number	Element	Mulliken
1	C	-0.521
2	C	0.434
3	C	0.434
4	C	-0.186
5	C	-0.186
6	O	-0.444
7	O	-0.444
8	H	0.244
9	H	0.244
10	H	0.213
11	H	0.213

<r²>	187.517
(<r²>)^1/2	13.694

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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