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	hartrees
Energy at 0K	-341.463704
Energy at 298.15K	-341.468754
Nuclear repulsion energy	269.839265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3383	3074	1.07
2	A₁	3216	2921	0.35
3	A₁	2048	1860	46.06
4	A₁	1780	1617	2.26
5	A₁	1547	1406	21.56
6	A₁	1363	1238	141.77
7	A₁	1163	1056	9.75
8	A₁	903	821	2.83
9	A₁	619	563	5.19
10	A₁	423	384	26.35
11	A₂	1253	1138	0.00
12	A₂	1115	1013	0.00
13	A₂	714	649	0.00
14	A₂	272	247	0.00
15	B₁	3262	2964	1.73
16	B₁	1073	975	36.76
17	B₁	879	798	32.04
18	B₁	484	440	0.10
19	B₁	96	88	20.37
20	B₂	3361	3053	0.89
21	B₂	2008	1824	770.35
22	B₂	1465	1331	18.22
23	B₂	1380	1254	1.37
24	B₂	1238	1125	8.30
25	B₂	886	805	1.81
26	B₂	740	673	0.90
27	B₂	567	515	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.089
C2	0.000	1.195	0.153
C3	0.000	-1.195	0.153
C4	0.000	0.662	-1.244
C5	0.000	-0.662	-1.244
O6	0.000	2.337	0.457
O7	0.000	-2.337	0.457
H8	0.878	0.000	1.724
H9	-0.878	0.000	1.724
H10	0.000	1.314	-2.097
H11	0.000	-1.314	-2.097

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5177	1.5177	2.4250	2.4250	2.4206	2.4206	1.0838	1.0838	3.4462	3.4462
C2	1.5177		2.3891	1.4947	2.3234	1.1818	3.5442	2.1605	2.1605	2.2527	3.3698
C3	1.5177	2.3891		2.3234	1.4947	3.5442	1.1818	2.1605	2.1605	3.3698	2.2527
C4	2.4250	1.4947	2.3234		1.3245	2.3865	3.4475	3.1655	3.1655	1.0736	2.1528
C5	2.4250	2.3234	1.4947	1.3245		3.4475	2.3865	3.1655	3.1655	2.1528	1.0736
O6	2.4206	1.1818	3.5442	2.3865	3.4475		4.6732	2.7996	2.7996	2.7504	4.4553
O7	2.4206	3.5442	1.1818	3.4475	2.3865	4.6732		2.7996	2.7996	4.4553	2.7504
H8	1.0838	2.1605	2.1605	3.1655	3.1655	2.7996	2.7996		1.7559	4.1352	4.1352
H9	1.0838	2.1605	2.1605	3.1655	3.1655	2.7996	2.7996	1.7559		4.1352	4.1352
H10	3.4462	2.2527	3.3698	1.0736	2.1528	2.7504	4.4553	4.1352	4.1352		2.6288
H11	3.4462	3.3698	2.2527	2.1528	1.0736	4.4553	2.7504	4.1352	4.1352	2.6288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.223	C1	C2	O6	127.012
C1	C3	C5	107.223	C1	C3	O7	127.012
C2	C1	C3	103.828	C2	C1	H8	111.204
C2	C1	H9	111.204	C2	C4	C5	110.863
C2	C4	H10	121.733	C3	C1	H8	111.204
C3	C1	H9	111.204	C3	C5	C4	110.863
C3	C5	H11	121.733	C4	C2	O6	125.765
C4	C5	H11	127.404	C5	C3	O7	125.765
C5	C4	H10	127.404	H8	C1	H9	108.203

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

using model chemistry: HF/6-311G**

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	-0.234
2	C	0.317
3	C	0.317
4	C	-0.125
5	C	-0.125
6	O	-0.383
7	O	-0.383
8	H	0.168
9	H	0.168
10	H	0.141
11	H	0.141

<r²>	185.725
(<r²>)^1/2	13.628

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

using model chemistry: HF/6-311G**

States and conformations

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