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	hartrees
Energy at 0K	-343.103236
Energy at 298.15K	-343.107731
HF Energy	-343.103236
Nuclear repulsion energy	266.328058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3111	1.69
2	A₁	3003	2967	0.56
3	A₁	1747	1726	21.86
4	A₁	1571	1552	5.85
5	A₁	1357	1340	16.96
6	A₁	1208	1193	108.78
7	A₁	1036	1024	13.79
8	A₁	830	820	1.70
9	A₁	560	553	3.90
10	A₁	375	371	12.70
11	A₂	1098	1084	0.00
12	A₂	982	970	0.00
13	A₂	628	620	0.00
14	A₂	232	229	0.00
15	B₁	3044	3007	0.06
16	B₁	927	916	21.53
17	B₁	778	769	19.15
18	B₁	419	414	1.17
19	B₁	87	86	16.23
20	B₂	3128	3090	1.05
21	B₂	1716	1695	452.98
22	B₂	1299	1283	15.06
23	B₂	1181	1167	2.60
24	B₂	1094	1081	2.48
25	B₂	793	783	4.48
26	B₂	674	665	2.12
27	B₂	509	503	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.089
C2	0.000	1.211	0.151
C3	0.000	-1.211	0.151
C4	0.000	0.674	-1.250
C5	0.000	-0.674	-1.250
O6	0.000	2.381	0.462
O7	0.000	-2.381	0.462
H8	0.885	0.000	1.739
H9	-0.885	0.000	1.739
H10	0.000	1.338	-2.113
H11	0.000	-1.338	-2.113

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5309	1.5309	2.4332	2.4332	2.4619	2.4619	1.0983	1.0983	3.4701	3.4701
C2	1.5309		2.4211	1.5004	2.3479	1.2109	3.6048	2.1836	2.1836	2.2682	3.4094
C3	1.5309	2.4211		2.3479	1.5004	3.6048	1.2109	2.1836	2.1836	3.4094	2.2682
C4	2.4332	1.5004	2.3479		1.3470	2.4176	3.5013	3.1885	3.1885	1.0897	2.1892
C5	2.4332	2.3479	1.5004	1.3470		3.5013	2.4176	3.1885	3.1885	2.1892	1.0897
O6	2.4619	1.2109	3.6048	2.4176	3.5013		4.7617	2.8428	2.8428	2.7783	4.5236
O7	2.4619	3.6048	1.2109	3.5013	2.4176	4.7617		2.8428	2.8428	4.5236	2.7783
H8	1.0983	2.1836	2.1836	3.1885	3.1885	2.8428	2.8428		1.7703	4.1726	4.1726
H9	1.0983	2.1836	2.1836	3.1885	3.1885	2.8428	2.8428	1.7703		4.1726	4.1726
H10	3.4701	2.2682	3.4094	1.0897	2.1892	2.7783	4.5236	4.1726	4.1726		2.6763
H11	3.4701	3.4094	2.2682	2.1892	1.0897	4.5236	2.7783	4.1726	4.1726	2.6763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.773	C1	C2	O6	127.389
C1	C3	C5	106.773	C1	C3	O7	127.389
C2	C1	C3	104.510	C2	C1	H8	111.246
C2	C1	H9	111.246	C2	C4	C5	110.972
C2	C4	H10	121.447	C3	C1	H8	111.246
C3	C1	H9	111.246	C3	C5	C4	110.972
C3	C5	H11	121.447	C4	C2	O6	125.838
C4	C5	H11	127.581	C5	C3	O7	125.838
C5	C4	H10	127.581	H8	C1	H9	107.407

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.017
2	C	0.103
3	C	0.103
4	C	-0.090
5	C	-0.090
6	O	-0.226
7	O	-0.226
8	H	0.092
9	H	0.092
10	H	0.130
11	H	0.130

<r²>	189.676
(<r²>)^1/2	13.772

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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