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	hartrees
Energy at 0K	-62.473327
Energy at 298.15K	-62.477990
Nuclear repulsion energy	133.845971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3149	3.81
2	A₁	3083	2985	0.32
3	A₁	1699	1646	23.37
4	A₁	1602	1551	4.45
5	A₁	1445	1400	27.61
6	A₁	1253	1213	115.11
7	A₁	1077	1043	16.94
8	A₁	846	819	0.84
9	A₁	564	547	5.79
10	A₁	372	360	20.37
11	A₂	1153	1117	0.00
12	A₂	1025	993	0.00
13	A₂	635	615	0.00
14	A₂	259	251	0.00
15	B₁	3141	3041	4.57
16	B₁	982	951	36.45
17	B₁	841	815	31.70
18	B₁	455	440	3.04
19	B₁	99	96	21.40
20	B₂	3221	3120	0.00
21	B₂	1664	1612	413.44
22	B₂	1341	1298	11.85
23	B₂	1266	1226	0.23
24	B₂	1161	1124	4.67
25	B₂	829	803	0.71
26	B₂	689	667	1.69
27	B₂	508	492	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.105
C2	0.000	1.214	0.148
C3	0.000	-1.214	0.148
C4	0.000	0.688	-1.270
C5	0.000	-0.688	-1.270
O6	0.000	2.427	0.474
O7	0.000	-2.427	0.474
H8	0.889	0.000	1.757
H9	-0.889	0.000	1.757
H10	0.000	1.352	-2.135
H11	0.000	-1.352	-2.135

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5461	1.5461	2.4732	2.4732	2.5075	2.5075	1.1019	1.1019	3.5108	3.5108
C2	1.5461		2.4290	1.5134	2.3733	1.2554	3.6559	2.2026	2.2026	2.2873	3.4353
C3	1.5461	2.4290		2.3733	1.5134	3.6559	1.2554	2.2026	2.2026	3.4353	2.2873
C4	2.4732	1.5134	2.3733		1.3759	2.4634	3.5702	3.2290	3.2290	1.0901	2.2157
C5	2.4732	2.3733	1.5134	1.3759		3.5702	2.4634	3.2290	3.2290	2.2157	1.0901
O6	2.5075	1.2554	3.6559	2.4634	3.5702		4.8537	2.8851	2.8851	2.8218	4.5923
O7	2.5075	3.6559	1.2554	3.5702	2.4634	4.8537		2.8851	2.8851	4.5923	2.8218
H8	1.1019	2.2026	2.2026	3.2290	3.2290	2.8851	2.8851		1.7773	4.2145	4.2145
H9	1.1019	2.2026	2.2026	3.2290	3.2290	2.8851	2.8851	1.7773		4.2145	4.2145
H10	3.5108	2.2873	3.4353	1.0901	2.2157	2.8218	4.5923	4.2145	4.2145		2.7046
H11	3.5108	3.4353	2.2873	2.2157	1.0901	4.5923	2.8218	4.2145	4.2145	2.7046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.871	C1	C2	O6	126.719
C1	C3	C5	107.871	C1	C3	O7	126.719
C2	C1	C3	103.539	C2	C1	H8	111.463
C2	C1	H9	111.463	C2	C4	C5	110.360
C2	C4	H10	122.092	C3	C1	H8	111.463
C3	C1	H9	111.463	C3	C5	C4	110.360
C3	C5	H11	122.092	C4	C2	O6	125.410
C4	C5	H11	127.548	C5	C3	O7	125.410
C5	C4	H10	127.548	H8	C1	H9	107.504

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

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	C	0.017
2	C	-0.371
3	C	-0.371
4	C	-0.138
5	C	-0.138
6	O	-0.021
7	O	-0.021
8	H	0.196
9	H	0.196
10	H	0.325
11	H	0.325

<r²>	154.841
(<r²>)^1/2	12.444

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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