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	hartrees
Energy at 0K	-343.126042
Energy at 298.15K
HF Energy	-343.126042
Nuclear repulsion energy	268.564270

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.082
C2	0.000	1.194	0.150
C3	0.000	-1.194	0.150
C4	0.000	0.668	-1.240
C5	0.000	-0.668	-1.240
O6	0.000	2.356	0.459
O7	0.000	-2.356	0.459
H8	0.879	0.000	1.729
H9	-0.879	0.000	1.729
H10	0.000	1.327	-2.098
H11	0.000	-1.327	-2.098

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5150	1.5150	2.4165	2.4165	2.4376	2.4376	1.0915	1.0915	3.4460	3.4460
C2	1.5150		2.3880	1.4861	2.3235	1.2028	3.5639	2.1664	2.1664	2.2517	3.3776
C3	1.5150	2.3880		2.3235	1.4861	3.5639	1.2028	2.1664	2.1664	3.3776	2.2517
C4	2.4165	1.4861	2.3235		1.3360	2.3953	3.4690	3.1680	3.1680	1.0818	2.1716
C5	2.4165	2.3235	1.4861	1.3360		3.4690	2.3953	3.1680	3.1680	2.1716	1.0818
O6	2.4376	1.2028	3.5639	2.3953	3.4690		4.7130	2.8178	2.8178	2.7563	4.4839
O7	2.4376	3.5639	1.2028	3.4690	2.3953	4.7130		2.8178	2.8178	4.4839	2.7563
H8	1.0915	2.1664	2.1664	3.1680	3.1680	2.8178	2.8178		1.7580	4.1451	4.1451
H9	1.0915	2.1664	2.1664	3.1680	3.1680	2.8178	2.8178	1.7580		4.1451	4.1451
H10	3.4460	2.2517	3.3776	1.0818	2.1716	2.7563	4.4839	4.1451	4.1451		2.6541
H11	3.4460	3.3776	2.2517	2.1716	1.0818	4.4839	2.7563	4.1451	4.1451	2.6541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.257	C1	C2	O6	127.127
C1	C3	C5	107.257	C1	C3	O7	127.127
C2	C1	C3	104.026	C2	C1	H8	111.401
C2	C1	H9	111.401	C2	C4	C5	110.730
C2	C4	H10	121.739	C3	C1	H8	111.401
C3	C1	H9	111.401	C3	C5	C4	110.730
C3	C5	H11	121.739	C4	C2	O6	125.615
C4	C5	H11	127.532	C5	C3	O7	125.615
C5	C4	H10	127.532	H8	C1	H9	107.281

Number	Element	Mulliken
1	C	-0.188
2	C	0.195
3	C	0.195
4	C	-0.135
5	C	-0.135
6	O	-0.245
7	O	-0.245
8	H	0.129
9	H	0.129
10	H	0.150
11	H	0.150

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

using model chemistry: HSEh1PBE/cc-pVTZ

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>	186.681
(<r²>)^1/2	13.663

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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