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	hartrees
Energy at 0K	-61.159987
Energy at 298.15K	-61.164954
Nuclear repulsion energy	137.048662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3408	3079	2.91
2	A₁	3243	2929	1.10
3	A₁	2015	1821	48.48
4	A₁	1756	1586	1.27
5	A₁	1562	1411	21.26
6	A₁	1365	1233	136.89
7	A₁	1160	1048	7.80
8	A₁	898	811	3.32
9	A₁	611	552	5.04
10	A₁	417	377	27.77
11	A₂	1255	1134	0.00
12	A₂	1082	978	0.00
13	A₂	699	632	0.00
14	A₂	265	239	0.00
15	B₁	3295	2977	3.94
16	B₁	1068	965	35.61
17	B₁	871	787	40.58
18	B₁	476	430	0.22
19	B₁	91	82	21.24
20	B₂	3387	3060	2.15
21	B₂	1975	1785	820.79
22	B₂	1462	1321	16.74
23	B₂	1389	1255	4.78
24	B₂	1241	1121	10.57
25	B₂	883	798	2.14
26	B₂	732	662	0.56
27	B₂	559	505	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.098
C2	0.000	1.201	0.154
C3	0.000	-1.201	0.154
C4	0.000	0.666	-1.253
C5	0.000	-0.666	-1.253
O6	0.000	2.354	0.460
O7	0.000	-2.354	0.460
H8	0.879	0.000	1.733
H9	-0.879	0.000	1.733
H10	0.000	1.320	-2.107
H11	0.000	-1.320	-2.107

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5277	1.5277	2.4440	2.4440	2.4395	2.4395	1.0846	1.0846	3.4664	3.4664
C2	1.5277		2.4015	1.5050	2.3377	1.1937	3.5684	2.1704	2.1704	2.2638	3.3861
C3	1.5277	2.4015		2.3377	1.5050	3.5684	1.1937	2.1704	2.1704	3.3861	2.2638
C4	2.4440	1.5050	2.3377		1.3324	2.4052	3.4726	3.1839	3.1839	1.0754	2.1621
C5	2.4440	2.3377	1.5050	1.3324		3.4726	2.4052	3.1839	3.1839	2.1621	1.0754
O6	2.4395	1.1937	3.5684	2.4052	3.4726		4.7089	2.8175	2.8175	2.7673	4.4824
O7	2.4395	3.5684	1.1937	3.4726	2.4052	4.7089		2.8175	2.8175	4.4824	2.7673
H8	1.0846	2.1704	2.1704	3.1839	3.1839	2.8175	2.8175		1.7580	4.1551	4.1551
H9	1.0846	2.1704	2.1704	3.1839	3.1839	2.8175	2.8175	1.7580		4.1551	4.1551
H10	3.4664	2.2638	3.3861	1.0754	2.1621	2.7673	4.4824	4.1551	4.1551		2.6404
H11	3.4664	3.3861	2.2638	2.1621	1.0754	4.4824	2.7673	4.1551	4.1551	2.6404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.386	C1	C2	O6	126.948
C1	C3	C5	107.386	C1	C3	O7	126.948
C2	C1	C3	103.620	C2	C1	H8	111.235
C2	C1	H9	111.235	C2	C4	C5	110.804
C2	C4	H10	121.741	C3	C1	H8	111.235
C3	C1	H9	111.235	C3	C5	C4	110.804
C3	C5	H11	121.741	C4	C2	O6	125.666
C4	C5	H11	127.455	C5	C3	O7	125.666
C5	C4	H10	127.455	H8	C1	H9	108.279

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

using model chemistry: HF/CEP-121G*

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	-0.482
2	C	0.323
3	C	0.323
4	C	-0.256
5	C	-0.256
6	O	-0.336
7	O	-0.336
8	H	0.230
9	H	0.230
10	H	0.280
11	H	0.280

<r²>	148.720
(<r²>)^1/2	12.195

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

using model chemistry: HF/CEP-121G*

States and conformations

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