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	hartrees
Energy at 0K	-342.449445
Energy at 298.15K	-342.454138
HF Energy	-341.396545
Nuclear repulsion energy	267.296943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3337	3109	0.50
2	A₁	3170	2953	0.11
3	A₁	1905	1774	28.79
4	A₁	1676	1562	3.15
5	A₁	1480	1379	18.11
6	A₁	1303	1214	111.26
7	A₁	1111	1035	9.00
8	A₁	874	814	1.75
9	A₁	590	549	3.88
10	A₁	397	370	20.47
11	A₂	1167	1087	0.00
12	A₂	979	912	0.00
13	A₂	629	586	0.00
14	A₂	238	222	0.00
15	B₁	3226	3006	0.01
16	B₁	983	916	17.52
17	B₁	800	745	37.60
18	B₁	446	416	0.05
19	B₁	79	74	17.68
20	B₂	3316	3089	0.09
21	B₂	1872	1744	457.39
22	B₂	1396	1301	9.09
23	B₂	1297	1209	0.10
24	B₂	1193	1111	1.74
25	B₂	852	794	2.93
26	B₂	710	662	0.88
27	B₂	535	499	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.089
C2	0.000	1.203	0.150
C3	0.000	-1.203	0.150
C4	0.000	0.672	-1.252
C5	0.000	-0.672	-1.252
O6	0.000	2.370	0.465
O7	0.000	-2.370	0.465
H8	0.881	0.000	1.729
H9	-0.881	0.000	1.729
H10	0.000	1.330	-2.106
H11	0.000	-1.330	-2.106

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5259	1.5259	2.4355	2.4355	2.4509	2.4509	1.0885	1.0885	3.4616	3.4616
C2	1.5259		2.4056	1.4989	2.3412	1.2088	3.5866	2.1713	2.1713	2.2603	3.3925
C3	1.5259	2.4056		2.3412	1.4989	3.5866	1.2088	2.1713	2.1713	3.3925	2.2603
C4	2.4355	1.4989	2.3412		1.3446	2.4141	3.4930	3.1799	3.1799	1.0787	2.1773
C5	2.4355	2.3412	1.4989	1.3446		3.4930	2.4141	3.1799	3.1799	2.1773	1.0787
O6	2.4509	1.2088	3.5866	2.4141	3.4930		4.7400	2.8268	2.8268	2.7735	4.5058
O7	2.4509	3.5866	1.2088	3.4930	2.4141	4.7400		2.8268	2.8268	4.5058	2.7735
H8	1.0885	2.1713	2.1713	3.1799	3.1799	2.8268	2.8268		1.7613	4.1540	4.1540
H9	1.0885	2.1713	2.1713	3.1799	3.1799	2.8268	2.8268	1.7613		4.1540	4.1540
H10	3.4616	2.2603	3.3925	1.0787	2.1773	2.7735	4.5058	4.1540	4.1540		2.6604
H11	3.4616	3.3925	2.2603	2.1773	1.0787	4.5058	2.7735	4.1540	4.1540	2.6604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.252	C1	C2	O6	126.940
C1	C3	C5	107.252	C1	C3	O7	126.940
C2	C1	C3	104.039	C2	C1	H8	111.203
C2	C1	H9	111.203	C2	C4	C5	110.728
C2	C4	H10	121.688	C3	C1	H8	111.203
C3	C1	H9	111.203	C3	C5	C4	110.728
C3	C5	H11	121.688	C4	C2	O6	125.808
C4	C5	H11	127.584	C5	C3	O7	125.808
C5	C4	H10	127.584	H8	C1	H9	108.011

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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