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	hartrees
Energy at 0K	-340.174653
Energy at 298.15K	-340.179324
Nuclear repulsion energy	262.729897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3106	1.96
2	A₁	3077	2957	0.00
3	A₁	1744	1676	7.60
4	A₁	1616	1553	0.67
5	A₁	1501	1442	15.07
6	A₁	1197	1150	72.75
7	A₁	1091	1049	66.36
8	A₁	804	772	3.29
9	A₁	566	544	4.81
10	A₁	367	353	10.94
11	A₂	1211	1164	0.00
12	A₂	1012	972	0.00
13	A₂	663	638	0.00
14	A₂	276	265	0.00
15	B₁	3123	3001	0.51
16	B₁	991	952	28.86
17	B₁	813	781	36.44
18	B₁	462	444	1.73
19	B₁	99	95	12.47
20	B₂	3206	3082	0.17
21	B₂	1701	1635	207.25
22	B₂	1365	1311	11.30
23	B₂	1289	1239	3.65
24	B₂	1088	1046	0.32
25	B₂	786	756	2.95
26	B₂	688	661	0.61
27	B₂	508	488	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.104
C2	0.000	1.223	0.152
C3	0.000	-1.223	0.152
C4	0.000	0.674	-1.265
C5	0.000	-0.674	-1.265
O6	0.000	2.421	0.469
O7	0.000	-2.421	0.469
H8	0.893	0.000	1.743
H9	-0.893	0.000	1.743
H10	0.000	1.328	-2.131
H11	0.000	-1.328	-2.131

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5501	1.5501	2.4625	2.4625	2.5031	2.5031	1.0981	1.0981	3.4969	3.4969
C2	1.5501		2.4461	1.5186	2.3676	1.2397	3.6583	2.1969	2.1969	2.2851	3.4230
C3	1.5501	2.4461		2.3676	1.5186	3.6583	1.2397	2.1969	2.1969	3.4230	2.2851
C4	2.4625	1.5186	2.3676		1.3488	2.4613	3.5482	3.2091	3.2091	1.0853	2.1816
C5	2.4625	2.3676	1.5186	1.3488		3.5482	2.4613	3.2091	3.2091	2.1816	1.0853
O6	2.5031	1.2397	3.6583	2.4613	3.5482		4.8427	2.8780	2.8780	2.8211	4.5626
O7	2.5031	3.6583	1.2397	3.5482	2.4613	4.8427		2.8780	2.8780	4.5626	2.8211
H8	1.0981	2.1969	2.1969	3.2091	3.2091	2.8780	2.8780		1.7856	4.1917	4.1917
H9	1.0981	2.1969	2.1969	3.2091	3.2091	2.8780	2.8780	1.7856		4.1917	4.1917
H10	3.4969	2.2851	3.4230	1.0853	2.1816	2.8211	4.5626	4.1917	4.1917		2.6553
H11	3.4969	3.4230	2.2851	2.1816	1.0853	4.5626	2.8211	4.1917	4.1917	2.6553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.726	C1	C2	O6	127.244
C1	C3	C5	106.726	C1	C3	O7	127.244
C2	C1	C3	104.190	C2	C1	H8	110.958
C2	C1	H9	110.958	C2	C4	C5	111.179
C2	C4	H10	121.813	C3	C1	H8	110.958
C3	C1	H9	110.958	C3	C5	C4	111.179
C3	C5	H11	121.813	C4	C2	O6	126.031
C4	C5	H11	127.008	C5	C3	O7	126.031
C5	C4	H10	127.008	H8	C1	H9	108.788

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

using model chemistry: QCISD/3-21G*

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

using model chemistry: QCISD/3-21G*

States and conformations

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