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	hartrees
Energy at 0K	-338.883261
Energy at 298.15K	-338.887475
Nuclear repulsion energy	260.009021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3484	3109	4.72
2	A₁	3332	2973	6.06
3	A₁	1835	1637	1.22
4	A₁	1722	1537	4.95
5	A₁	1605	1433	8.10
6	A₁	1248	1114	96.81
7	A₁	1130	1008	12.41
8	A₁	848	756	0.48
9	A₁	572	511	1.57
10	A₁	376	336	8.30
11	A₂	1215	1084	0.00
12	A₂	1036	924	0.00
13	A₂	644	575	0.00
14	A₂	249	222	0.00
15	B₁	3436	3066	0.78
16	B₁	986	880	12.67
17	B₁	813	725	13.65
18	B₁	447	399	1.22
19	B₁	83	74	5.44
20	B₂	3452	3081	20.83
21	B₂	1808	1613	66.32
22	B₂	1416	1264	12.17
23	B₂	1332	1188	0.84
24	B₂	1141	1018	0.52
25	B₂	853	761	0.94
26	B₂	715	638	0.07
27	B₂	521	465	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.119
C2	0.000	1.239	0.149
C3	0.000	-1.239	0.149
C4	0.000	0.674	-1.274
C5	0.000	-0.674	-1.274
O6	0.000	2.451	0.473
O7	0.000	-2.451	0.473
H8	0.893	0.000	1.768
H9	-0.893	0.000	1.768
H10	0.000	1.328	-2.158
H11	0.000	-1.328	-2.158

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5732	1.5732	2.4859	2.4859	2.5345	2.5345	1.1047	1.1047	3.5351	3.5351
C2	1.5732		2.4787	1.5316	2.3852	1.2539	3.7043	2.2259	2.2259	2.3089	3.4516
C3	1.5732	2.4787		2.3852	1.5316	3.7043	1.2539	2.2259	2.2259	3.4516	2.3089
C4	2.4859	1.5316	2.3852		1.3489	2.4915	3.5804	3.2418	3.2418	1.0989	2.1885
C5	2.4859	2.3852	1.5316	1.3489		3.5804	2.4915	3.2418	3.2418	2.1885	1.0989
O6	2.5345	1.2539	3.7043	2.4915	3.5804		4.9017	2.9126	2.9126	2.8602	4.6041
O7	2.5345	3.7043	1.2539	3.5804	2.4915	4.9017		2.9126	2.9126	4.6041	2.8602
H8	1.1047	2.2259	2.2259	3.2418	3.2418	2.9126	2.9126		1.7867	4.2397	4.2397
H9	1.1047	2.2259	2.2259	3.2418	3.2418	2.9126	2.9126	1.7867		4.2397	4.2397
H10	3.5351	2.3089	3.4516	1.0989	2.1885	2.8602	4.6041	4.2397	4.2397		2.6556
H11	3.5351	3.4516	2.3089	2.1885	1.0989	4.6041	2.8602	4.2397	4.2397	2.6556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.379	C1	C2	O6	127.033
C1	C3	C5	106.379	C1	C3	O7	127.033
C2	C1	C3	103.955	C2	C1	H8	111.243
C2	C1	H9	111.243	C2	C4	C5	111.644
C2	C4	H10	121.874	C3	C1	H8	111.243
C3	C1	H9	111.243	C3	C5	C4	111.644
C3	C5	H11	121.874	C4	C2	O6	126.588
C4	C5	H11	126.482	C5	C3	O7	126.588
C5	C4	H10	126.482	H8	C1	H9	107.938

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

using model chemistry: B3LYP/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	-0.178
2	C	0.150
3	C	0.150
4	C	-0.085
5	C	-0.085
6	O	-0.168
7	O	-0.168
8	H	0.096
9	H	0.096
10	H	0.096
11	H	0.096

<r²>	195.189
(<r²>)^1/2	13.971

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

using model chemistry: B3LYP/STO-3G

States and conformations

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