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	hartrees
Energy at 0K	-60.989728
Energy at 298.15K	-60.994818
Nuclear repulsion energy	136.129747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3411	3112	2.29
2	A₁	3217	2936	0.14
3	A₁	1919	1751	38.17
4	A₁	1739	1587	0.84
5	A₁	1577	1439	30.56
6	A₁	1364	1245	121.98
7	A₁	1177	1074	15.52
8	A₁	908	829	1.24
9	A₁	618	564	7.16
10	A₁	410	374	34.52
11	A₂	1276	1164	0.00
12	A₂	1070	976	0.00
13	A₂	700	638	0.00
14	A₂	282	258	0.00
15	B₁	3278	2991	2.40
16	B₁	1092	997	36.66
17	B₁	890	812	49.92
18	B₁	493	450	0.01
19	B₁	103	94	27.17
20	B₂	3383	3087	0.00
21	B₂	1874	1710	683.35
22	B₂	1467	1338	10.03
23	B₂	1408	1285	5.14
24	B₂	1272	1161	16.37
25	B₂	905	826	0.24
26	B₂	752	686	2.93
27	B₂	556	507	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.095
C2	0.000	1.198	0.149
C3	0.000	-1.198	0.149
C4	0.000	0.671	-1.257
C5	0.000	-0.671	-1.257
O6	0.000	2.380	0.466
O7	0.000	-2.380	0.466
H8	0.875	0.000	1.734
H9	-0.875	0.000	1.734
H10	0.000	1.326	-2.105
H11	0.000	-1.326	-2.105

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5261	1.5261	2.4460	2.4460	2.4620	2.4620	1.0832	1.0832	3.4644	3.4644
C2	1.5261		2.3951	1.5013	2.3389	1.2243	3.5917	2.1704	2.1704	2.2583	3.3839
C3	1.5261	2.3951		2.3389	1.5013	3.5917	1.2243	2.1704	2.1704	3.3839	2.2583
C4	2.4460	1.5013	2.3389		1.3430	2.4265	3.5044	3.1876	3.1876	1.0716	2.1701
C5	2.4460	2.3389	1.5013	1.3430		3.5044	2.4265	3.1876	3.1876	2.1701	1.0716
O6	2.4620	1.2243	3.5917	2.4265	3.5044		4.7604	2.8352	2.8352	2.7791	4.5108
O7	2.4620	3.5917	1.2243	3.5044	2.4265	4.7604		2.8352	2.8352	4.5108	2.7791
H8	1.0832	2.1704	2.1704	3.1876	3.1876	2.8352	2.8352		1.7500	4.1549	4.1549
H9	1.0832	2.1704	2.1704	3.1876	3.1876	2.8352	2.8352	1.7500		4.1549	4.1549
H10	3.4644	2.2583	3.3839	1.0716	2.1701	2.7791	4.5108	4.1549	4.1549		2.6517
H11	3.4644	3.3839	2.2583	2.1701	1.0716	4.5108	2.7791	4.1549	4.1549	2.6517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.795	C1	C2	O6	126.700
C1	C3	C5	107.795	C1	C3	O7	126.700
C2	C1	C3	103.386	C2	C1	H8	111.434
C2	C1	H9	111.434	C2	C4	C5	110.512
C2	C4	H10	121.849	C3	C1	H8	111.434
C3	C1	H9	111.434	C3	C5	C4	110.512
C3	C5	H11	121.849	C4	C2	O6	125.505
C4	C5	H11	127.639	C5	C3	O7	125.505
C5	C4	H10	127.639	H8	C1	H9	107.753

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

using model chemistry: HF/CEP-121G

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	-0.559
2	C	0.167
3	C	0.167
4	C	-0.152
5	C	-0.152
6	O	-0.217
7	O	-0.217
8	H	0.229
9	H	0.229
10	H	0.253
11	H	0.253

<r²>	151.319
(<r²>)^1/2	12.301

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

using model chemistry: HF/CEP-121G

States and conformations

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