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	hartrees
Energy at 0K	-341.801309
Energy at 298.15K	-341.806209
Nuclear repulsion energy	265.600447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3344	3136	1.15
2	A₁	3163	2966	0.09
3	A₁	1856	1740	20.67
4	A₁	1707	1601	1.94
5	A₁	1543	1447	19.68
6	A₁	1307	1226	119.56
7	A₁	1145	1074	18.53
8	A₁	887	832	0.92
9	A₁	607	569	6.09
10	A₁	398	373	23.47
11	A₂	1224	1148	0.00
12	A₂	1031	967	0.00
13	A₂	662	621	0.00
14	A₂	272	256	0.00
15	B₁	3213	3013	0.24
16	B₁	1047	982	25.90
17	B₁	831	780	47.98
18	B₁	473	444	0.24
19	B₁	103	97	21.37
20	B₂	3319	3112	0.00
21	B₂	1812	1699	385.15
22	B₂	1424	1336	9.69
23	B₂	1351	1267	0.08
24	B₂	1217	1141	3.36
25	B₂	867	813	1.01
26	B₂	738	692	2.10
27	B₂	542	508	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.093
C2	0.000	1.199	0.147
C3	0.000	-1.199	0.147
C4	0.000	0.672	-1.254
C5	0.000	-0.672	-1.254
O6	0.000	2.388	0.467
O7	0.000	-2.388	0.467
H8	0.882	0.000	1.738
H9	-0.882	0.000	1.738
H10	0.000	1.329	-2.112
H11	0.000	-1.329	-2.112

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5271	1.5271	2.4419	2.4419	2.4688	2.4688	1.0923	1.0923	3.4696	3.4696
C2	1.5271		2.3973	1.4969	2.3377	1.2318	3.6010	2.1781	2.1781	2.2626	3.3899
C3	1.5271	2.3973		2.3377	1.4969	3.6010	1.2318	2.1781	2.1781	3.3899	2.2626
C4	2.4419	1.4969	2.3377		1.3449	2.4304	3.5115	3.1908	3.1908	1.0800	2.1774
C5	2.4419	2.3377	1.4969	1.3449		3.5115	2.4304	3.1908	3.1908	2.1774	1.0800
O6	2.4688	1.2318	3.6010	2.4304	3.5115		4.7763	2.8452	2.8452	2.7880	4.5241
O7	2.4688	3.6010	1.2318	3.5115	2.4304	4.7763		2.8452	2.8452	4.5241	2.7880
H8	1.0923	2.1781	2.1781	3.1908	3.1908	2.8452	2.8452		1.7641	4.1667	4.1667
H9	1.0923	2.1781	2.1781	3.1908	3.1908	2.8452	2.8452	1.7641		4.1667	4.1667
H10	3.4696	2.2626	3.3899	1.0800	2.1774	2.7880	4.5241	4.1667	4.1667		2.6579
H11	3.4696	3.3899	2.2626	2.1774	1.0800	4.5241	2.7880	4.1667	4.1667	2.6579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.705	C1	C2	O6	126.653
C1	C3	C5	107.705	C1	C3	O7	126.653
C2	C1	C3	103.429	C2	C1	H8	111.436
C2	C1	H9	111.436	C2	C4	C5	110.581
C2	C4	H10	121.980	C3	C1	H8	111.436
C3	C1	H9	111.436	C3	C5	C4	110.581
C3	C5	H11	121.980	C4	C2	O6	125.643
C4	C5	H11	127.439	C5	C3	O7	125.643
C5	C4	H10	127.439	H8	C1	H9	107.706

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

using model chemistry: CISD/6-31G

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: CISD/6-31G

States and conformations

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