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	hartrees
Energy at 0K	-340.174653
Energy at 298.15K	-340.179340
Nuclear repulsion energy	262.729897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3132	1.96
2	A₁	3077	2982	0.00
3	A₁	1744	1690	7.60
4	A₁	1616	1566	0.67
5	A₁	1501	1454	15.07
6	A₁	1197	1160	72.75
7	A₁	1091	1058	66.36
8	A₁	804	779	3.29
9	A₁	566	549	4.81
10	A₁	367	356	10.94
11	A₂	1211	1174	0.00
12	A₂	1012	980	0.00
13	A₂	663	643	0.00
14	A₂	276	267	0.00
15	B₁	3123	3027	0.51
16	B₁	991	960	28.86
17	B₁	813	788	36.44
18	B₁	462	448	1.73
19	B₁	99	96	12.47
20	B₂	3206	3108	0.17
21	B₂	1701	1649	207.25
22	B₂	1365	1323	11.30
23	B₂	1289	1250	3.65
24	B₂	1088	1054	0.32
25	B₂	786	762	2.95
26	B₂	688	667	0.61
27	B₂	508	492	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)