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	hartrees
Energy at 0K	-338.756186
Energy at 298.15K	-338.760128
Nuclear repulsion energy	257.166517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3371	3118	1.78
2	A₁	3223	2982	4.04
3	A₁	1730	1600	0.40
4	A₁	1632	1510	4.68
5	A₁	1558	1442	6.47
6	A₁	1179	1091	82.49
7	A₁	1086	1005	25.71
8	A₁	802	742	0.68
9	A₁	547	506	1.58
10	A₁	356	329	5.43
11	A₂	1168	1080	0.00
12	A₂	982	909	0.00
13	A₂	612	566	0.00
14	A₂	230	213	0.00
15	B₁	3324	3076	0.08
16	B₁	940	869	10.95
17	B₁	775	717	14.35
18	B₁	424	392	2.12
19	B₁	76	70	4.65
20	B₂	3340	3090	12.02
21	B₂	1703	1575	57.12
22	B₂	1367	1264	11.74
23	B₂	1271	1176	1.69
24	B₂	1065	985	0.33
25	B₂	801	741	1.50
26	B₂	684	633	0.07
27	B₂	498	461	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.130
C2	0.000	1.256	0.150
C3	0.000	-1.256	0.150
C4	0.000	0.682	-1.283
C5	0.000	-0.682	-1.283
O6	0.000	2.483	0.475
O7	0.000	-2.483	0.475
H8	0.900	0.000	1.784
H9	-0.900	0.000	1.784
H10	0.000	1.337	-2.176
H11	0.000	-1.337	-2.176

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5929	1.5929	2.5077	2.5077	2.5681	2.5681	1.1130	1.1130	3.5663	3.5663
C2	1.5929		2.5118	1.5440	2.4105	1.2696	3.7532	2.2491	2.2491	2.3278	3.4836
C3	1.5929	2.5118		2.4105	1.5440	3.7532	1.2696	2.2491	2.2491	3.4836	2.3278
C4	2.5077	1.5440	2.4105		1.3643	2.5171	3.6210	3.2690	3.2690	1.1074	2.2078
C5	2.5077	2.4105	1.5440	1.3643		3.6210	2.5171	3.2690	3.2690	2.2078	1.1074
O6	2.5681	1.2696	3.7532	2.5171	3.6210		4.9664	2.9480	2.9480	2.8886	4.6502
O7	2.5681	3.7532	1.2696	3.6210	2.5171	4.9664		2.9480	2.9480	4.6502	2.8886
H8	1.1130	2.2491	2.2491	3.2690	3.2690	2.9480	2.9480		1.8004	4.2762	4.2762
H9	1.1130	2.2491	2.2491	3.2690	3.2690	2.9480	2.9480	1.8004		4.2762	4.2762
H10	3.5663	2.3278	3.4836	1.1074	2.2078	2.8886	4.6502	4.2762	4.2762		2.6740
H11	3.5663	3.4836	2.3278	2.2078	1.1074	4.6502	2.8886	4.2762	4.2762	2.6740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.144	C1	C2	O6	127.206
C1	C3	C5	106.144	C1	C3	O7	127.206
C2	C1	C3	104.082	C2	C1	H8	111.207
C2	C1	H9	111.207	C2	C4	C5	111.815
C2	C4	H10	121.932	C3	C1	H8	111.207
C3	C1	H9	111.207	C3	C5	C4	111.815
C3	C5	H11	121.932	C4	C2	O6	126.650
C4	C5	H11	126.253	C5	C3	O7	126.650
C5	C4	H10	126.253	H8	C1	H9	107.957

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

using model chemistry: BLYP/STO-3G

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	-0.171
2	C	0.134
3	C	0.134
4	C	-0.081
5	C	-0.081
6	O	-0.151
7	O	-0.151
8	H	0.091
9	H	0.091
10	H	0.093
11	H	0.093

<r²>	199.045
(<r²>)^1/2	14.108

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

using model chemistry: BLYP/STO-3G

States and conformations

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