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	hartrees
Energy at 0K	-343.246912
Energy at 298.15K	-343.251564
Nuclear repulsion energy	267.125200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3124	0.71
2	A₁	3091	2968	0.73
3	A₁	1842	1768	30.26
4	A₁	1638	1573	5.58
5	A₁	1412	1356	20.83
6	A₁	1263	1213	116.00
7	A₁	1076	1033	11.66
8	A₁	857	822	1.67
9	A₁	576	553	4.15
10	A₁	388	372	16.63
11	A₂	1141	1096	0.00
12	A₂	1004	964	0.00
13	A₂	644	618	0.00
14	A₂	245	235	0.00
15	B₁	3141	3016	0.16
16	B₁	962	924	25.64
17	B₁	801	769	25.45
18	B₁	436	419	0.72
19	B₁	91	88	19.27
20	B₂	3233	3104	0.35
21	B₂	1808	1735	562.10
22	B₂	1347	1293	16.24
23	B₂	1246	1196	1.07
24	B₂	1145	1099	4.74
25	B₂	826	793	3.36
26	B₂	692	664	1.61
27	B₂	525	504	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.087
C2	0.000	1.197	0.149
C3	0.000	-1.197	0.149
C4	0.000	0.673	-1.247
C5	0.000	-0.673	-1.247
O6	0.000	2.370	0.462
O7	0.000	-2.370	0.462
H8	0.882	0.000	1.736
H9	-0.882	0.000	1.736
H10	0.000	1.333	-2.107
H11	0.000	-1.333	-2.107

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5215	1.5215	2.4291	2.4291	2.4511	2.4511	1.0951	1.0951	3.4617	3.4617
C2	1.5215		2.3949	1.4909	2.3333	1.2136	3.5811	2.1755	2.1755	2.2600	3.3903
C3	1.5215	2.3949		2.3333	1.4909	3.5811	1.2136	2.1755	2.1755	3.3903	2.2600
C4	2.4291	1.4909	2.3333		1.3452	2.4084	3.4895	3.1827	3.1827	1.0849	2.1828
C5	2.4291	2.3333	1.4909	1.3452		3.4895	2.4084	3.1827	3.1827	2.1828	1.0849
O6	2.4511	1.2136	3.5811	2.4084	3.4895		4.7398	2.8317	2.8317	2.7703	4.5072
O7	2.4511	3.5811	1.2136	3.4895	2.4084	4.7398		2.8317	2.8317	4.5072	2.7703
H8	1.0951	2.1755	2.1755	3.1827	3.1827	2.8317	2.8317		1.7641	4.1628	4.1628
H9	1.0951	2.1755	2.1755	3.1827	3.1827	2.8317	2.8317	1.7641		4.1628	4.1628
H10	3.4617	2.2600	3.3903	1.0849	2.1828	2.7703	4.5072	4.1628	4.1628		2.6669
H11	3.4617	3.3903	2.2600	2.1828	1.0849	4.5072	2.7703	4.1628	4.1628	2.6669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.482	C1	C2	O6	126.950
C1	C3	C5	107.482	C1	C3	O7	126.950
C2	C1	C3	103.813	C2	C1	H8	111.446
C2	C1	H9	111.446	C2	C4	C5	110.612
C2	C4	H10	121.861	C3	C1	H8	111.446
C3	C1	H9	111.446	C3	C5	C4	110.612
C3	C5	H11	121.861	C4	C2	O6	125.569
C4	C5	H11	127.526	C5	C3	O7	125.569
C5	C4	H10	127.526	H8	C1	H9	107.311

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

using model chemistry: B3PW91/6-31+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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Number	Element	Mulliken
1	C	-0.108
2	C	0.001
3	C	0.001
4	C	0.078
5	C	0.078
6	O	-0.437
7	O	-0.437
8	H	0.225
9	H	0.225
10	H	0.187
11	H	0.187

<r²>	188.771
(<r²>)^1/2	13.739

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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