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	hartrees
Energy at 0K	-340.159978
Energy at 298.15K	-340.164706
Nuclear repulsion energy	263.431623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3101	1.96
2	A₁	3087	2952	0.01
3	A₁	1790	1712	5.00
4	A₁	1633	1562	0.81
5	A₁	1507	1442	15.40
6	A₁	1208	1155	78.30
7	A₁	1102	1054	58.68
8	A₁	813	778	2.67
9	A₁	573	548	4.69
10	A₁	375	358	11.69
11	A₂	1217	1164	0.00
12	A₂	1013	969	0.00
13	A₂	670	641	0.00
14	A₂	280	268	0.00
15	B₁	3132	2996	0.67
16	B₁	997	953	26.17
17	B₁	813	778	37.92
18	B₁	467	446	2.07
19	B₁	101	96	12.20
20	B₂	3217	3077	0.23
21	B₂	1754	1678	137.24
22	B₂	1373	1314	10.54
23	B₂	1298	1242	4.14
24	B₂	1110	1062	0.54
25	B₂	799	764	1.83
26	B₂	698	668	1.16
27	B₂	516	493	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.102
C2	0.000	1.220	0.151
C3	0.000	-1.220	0.151
C4	0.000	0.673	-1.263
C5	0.000	-0.673	-1.263
O6	0.000	2.412	0.469
O7	0.000	-2.412	0.469
H8	0.892	0.000	1.741
H9	-0.892	0.000	1.741
H10	0.000	1.326	-2.129
H11	0.000	-1.326	-2.129

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5468	1.5468	2.4587	2.4587	2.4940	2.4940	1.0977	1.0977	3.4928	3.4928
C2	1.5468		2.4397	1.5156	2.3628	1.2340	3.6459	2.1939	2.1939	2.2828	3.4176
C3	1.5468	2.4397		2.3628	1.5156	3.6459	1.2340	2.1939	2.1939	3.4176	2.2828
C4	2.4587	1.5156	2.3628		1.3467	2.4537	3.5381	3.2052	3.2052	1.0848	2.1789
C5	2.4587	2.3628	1.5156	1.3467		3.5381	2.4537	3.2052	3.2052	2.1789	1.0848
O6	2.4940	1.2340	3.6459	2.4537	3.5381		4.8245	2.8697	2.8697	2.8159	4.5521
O7	2.4940	3.6459	1.2340	3.5381	2.4537	4.8245		2.8697	2.8697	4.5521	2.8159
H8	1.0977	2.1939	2.1939	3.2052	3.2052	2.8697	2.8697		1.7849	4.1875	4.1875
H9	1.0977	2.1939	2.1939	3.2052	3.2052	2.8697	2.8697	1.7849		4.1875	4.1875
H10	3.4928	2.2828	3.4176	1.0848	2.1789	2.8159	4.5521	4.1875	4.1875		2.6515
H11	3.4928	3.4176	2.2828	2.1789	1.0848	4.5521	2.8159	4.1875	4.1875	2.6515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.807	C1	C2	O6	127.146
C1	C3	C5	106.807	C1	C3	O7	127.146
C2	C1	C3	104.116	C2	C1	H8	110.979
C2	C1	H9	110.979	C2	C4	C5	111.135
C2	C4	H10	121.895	C3	C1	H8	110.979
C3	C1	H9	110.979	C3	C5	C4	111.135
C3	C5	H11	121.895	C4	C2	O6	126.047
C4	C5	H11	126.970	C5	C3	O7	126.047
C5	C4	H10	126.970	H8	C1	H9	108.779

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

using model chemistry: CCD/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: CCD/3-21G*

States and conformations

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