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	hartrees
Energy at 0K	-343.005631
Energy at 298.15K
Nuclear repulsion energy	267.544538

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	0.881	0.000	1.735
H9	-0.881	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		1.5204	1.5204	2.4235	2.4235	2.4480	2.4480	1.0953	1.0953	3.4558	3.4558
C2	1.5204		2.3964	1.4893	2.3311	1.2093	3.5786	2.1745	2.1745	2.2568	3.3881
C3	1.5204	2.3964		2.3311	1.4893	3.5786	1.2093	2.1745	2.1745	3.3881	2.2568
C4	2.4235	1.4893	2.3311		1.3420	2.4040	3.4830	3.1785	3.1785	1.0848	2.1801
C5	2.4235	2.3311	1.4893	1.3420		3.4830	2.4040	3.1785	3.1785	2.1801	1.0848
O6	2.4480	1.2093	3.5786	2.4040	3.4830		4.7337	2.8293	2.8293	2.7646	4.5008
O7	2.4480	3.5786	1.2093	3.4830	2.4040	4.7337		2.8293	2.8293	4.5008	2.7646
H8	1.0953	2.1745	2.1745	3.1785	3.1785	2.8293	2.8293		1.7626	4.1582	4.1582
H9	1.0953	2.1745	2.1745	3.1785	3.1785	2.8293	2.8293	1.7626		4.1582	4.1582
H10	3.4558	2.2568	3.3881	1.0848	2.1801	2.7646	4.5008	4.1582	4.1582		2.6648
H11	3.4558	3.3881	2.2568	2.1801	1.0848	4.5008	2.7646	4.1582	4.1582	2.6648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.261	C1	C2	O6	127.109
C1	C3	C5	107.261	C1	C3	O7	127.109
C2	C1	C3	104.016	C2	C1	H8	111.440
C2	C1	H9	111.440	C2	C4	C5	110.731
C2	C4	H10	121.702	C3	C1	H8	111.440
C3	C1	H9	111.440	C3	C5	C4	110.731
C3	C5	H11	121.702	C4	C2	O6	125.630
C4	C5	H11	127.567	C5	C3	O7	125.630
C5	C4	H10	127.567	H8	C1	H9	107.141

Number	Element	Mulliken
1	C	-0.516
2	C	0.434
3	C	0.434
4	C	-0.182
5	C	-0.182
6	O	-0.444
7	O	-0.444
8	H	0.241
9	H	0.241
10	H	0.209
11	H	0.209

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

using model chemistry: HSEh1PBE/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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<r²>	187.533
(<r²>)^1/2	13.694

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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