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	hartrees
Energy at 0K	-343.452568
Energy at 298.15K	-343.457247
Nuclear repulsion energy	267.207526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3112	1.74
2	A₁	3064	2963	0.01
3	A₁	1828	1767	25.77
4	A₁	1623	1569	4.94
5	A₁	1420	1373	17.30
6	A₁	1237	1196	123.36
7	A₁	1071	1035	16.75
8	A₁	841	813	2.01
9	A₁	576	557	4.92
10	A₁	387	374	15.14
11	A₂	1143	1105	0.00
12	A₂	1019	985	0.00
13	A₂	651	630	0.00
14	A₂	248	240	0.00
15	B₁	3104	3001	0.49
16	B₁	969	936	26.96
17	B₁	808	781	22.85
18	B₁	442	428	0.73
19	B₁	92	89	16.60
20	B₂	3197	3091	1.12
21	B₂	1794	1735	492.66
22	B₂	1338	1294	16.19
23	B₂	1238	1197	1.26
24	B₂	1123	1086	4.17
25	B₂	810	783	3.43
26	B₂	692	669	1.68
27	B₂	524	507	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.090
C2	0.000	1.203	0.150
C3	0.000	-1.203	0.150
C4	0.000	0.670	-1.246
C5	0.000	-0.670	-1.246
O6	0.000	2.370	0.459
O7	0.000	-2.370	0.459
H8	0.881	0.000	1.737
H9	-0.881	0.000	1.737
H10	0.000	1.330	-2.105
H11	0.000	-1.330	-2.105

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5270	1.5270	2.4305	2.4305	2.4524	2.4524	1.0930	1.0930	3.4607	3.4607
C2	1.5270		2.4068	1.4946	2.3368	1.2067	3.5866	2.1777	2.1777	2.2585	3.3917
C3	1.5270	2.4068		2.3368	1.4946	3.5866	1.2067	2.1777	2.1777	3.3917	2.2585
C4	2.4305	1.4946	2.3368		1.3408	2.4075	3.4858	3.1819	3.1819	1.0828	2.1769
C5	2.4305	2.3368	1.4946	1.3408		3.4858	2.4075	3.1819	3.1819	2.1769	1.0828
O6	2.4524	1.2067	3.5866	2.4075	3.4858		4.7397	2.8329	2.8329	2.7668	4.5014
O7	2.4524	3.5866	1.2067	3.4858	2.4075	4.7397		2.8329	2.8329	4.5014	2.7668
H8	1.0930	2.1777	2.1777	3.1819	3.1819	2.8329	2.8329		1.7621	4.1598	4.1598
H9	1.0930	2.1777	2.1777	3.1819	3.1819	2.8329	2.8329	1.7621		4.1598	4.1598
H10	3.4607	2.2585	3.3917	1.0828	2.1769	2.7668	4.5014	4.1598	4.1598		2.6600
H11	3.4607	3.3917	2.2585	2.1769	1.0828	4.5014	2.7668	4.1598	4.1598	2.6600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.099	C1	C2	O6	127.172
C1	C3	C5	107.099	C1	C3	O7	127.172
C2	C1	C3	104.015	C2	C1	H8	111.363
C2	C1	H9	111.363	C2	C4	C5	110.894
C2	C4	H10	121.576	C3	C1	H8	111.363
C3	C1	H9	111.363	C3	C5	C4	110.894
C3	C5	H11	121.576	C4	C2	O6	125.729
C4	C5	H11	127.530	C5	C3	O7	125.729
C5	C4	H10	127.530	H8	C1	H9	107.432

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

using model chemistry: B3LYP/6-311G**

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	-0.238
2	C	0.185
3	C	0.185
4	C	-0.094
5	C	-0.094
6	O	-0.274
7	O	-0.274
8	H	0.171
9	H	0.171
10	H	0.130
11	H	0.130

<r²>	188.558
(<r²>)^1/2	13.732

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

using model chemistry: B3LYP/6-311G**

States and conformations

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