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	hartrees
Energy at 0K	-343.025650
Energy at 298.15K
HF Energy	-343.025650
Nuclear repulsion energy	267.553860

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.085
C2	0.000	1.195	0.149
C3	0.000	-1.195	0.149
C4	0.000	0.672	-1.245
C5	0.000	-0.672	-1.245
O6	0.000	2.365	0.462
O7	0.000	-2.365	0.462
H8	0.882	0.000	1.734
H9	-0.882	0.000	1.734
H10	0.000	1.334	-2.104
H11	0.000	-1.334	-2.104

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5184	1.5184	2.4250	2.4250	2.4463	2.4463	1.0948	1.0948	3.4571	3.4571
C2	1.5184		2.3908	1.4890	2.3301	1.2112	3.5746	2.1723	2.1723	2.2574	3.3872
C3	1.5184	2.3908		2.3301	1.4890	3.5746	1.2112	2.1723	2.1723	3.3872	2.2574
C4	2.4250	1.4890	2.3301		1.3435	2.4044	3.4839	3.1784	3.1784	1.0847	2.1819
C5	2.4250	2.3301	1.4890	1.3435		3.4839	2.4044	3.1784	3.1784	2.1819	1.0847
O6	2.4463	1.2112	3.5746	2.4044	3.4839		4.7310	2.8270	2.8270	2.7655	4.5020
O7	2.4463	3.5746	1.2112	3.4839	2.4044	4.7310		2.8270	2.8270	4.5020	2.7655
H8	1.0948	2.1723	2.1723	3.1784	3.1784	2.8270	2.8270		1.7641	4.1578	4.1578
H9	1.0948	2.1723	2.1723	3.1784	3.1784	2.8270	2.8270	1.7641		4.1578	4.1578
H10	3.4571	2.2574	3.3872	1.0847	2.1819	2.7655	4.5020	4.1578	4.1578		2.6675
H11	3.4571	3.3872	2.2574	2.1819	1.0847	4.5020	2.7655	4.1578	4.1578	2.6675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.480	C1	C2	O6	126.965
C1	C3	C5	107.480	C1	C3	O7	126.965
C2	C1	C3	103.862	C2	C1	H8	111.425
C2	C1	H9	111.425	C2	C4	C5	110.589
C2	C4	H10	121.799	C3	C1	H8	111.425
C3	C1	H9	111.425	C3	C5	C4	110.589
C3	C5	H11	121.799	C4	C2	O6	125.555
C4	C5	H11	127.612	C5	C3	O7	125.555
C5	C4	H10	127.612	H8	C1	H9	107.344

Number	Element	Mulliken
1	C	-0.154
2	C	0.040
3	C	0.040
4	C	0.059
5	C	0.059
6	O	-0.443
7	O	-0.443
8	H	0.230
9	H	0.230
10	H	0.191
11	H	0.191

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

using model chemistry: HSEh1PBE/6-31+G**

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>	188.300
(<r²>)^1/2	13.722

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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