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	hartrees
Energy at 0K	-341.517160
Energy at 298.15K	-341.522209
HF Energy	-341.517160
Nuclear repulsion energy	270.228152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3382	3065	0.76
2	A₁	3215	2914	0.15
3	A₁	2033	1842	51.57
4	A₁	1774	1608	2.35
5	A₁	1547	1402	19.74
6	A₁	1364	1236	130.06
7	A₁	1167	1058	8.06
8	A₁	903	819	3.58
9	A₁	619	561	4.39
10	A₁	424	384	26.12
11	A₂	1252	1135	0.00
12	A₂	1126	1021	0.00
13	A₂	718	651	0.00
14	A₂	272	247	0.00
15	B₁	3260	2955	0.79
16	B₁	1073	972	32.92
17	B₁	883	800	29.61
18	B₁	484	439	0.15
19	B₁	98	88	20.55
20	B₂	3360	3046	0.66
21	B₂	1992	1805	796.47
22	B₂	1471	1333	16.85
23	B₂	1375	1246	2.06
24	B₂	1243	1126	8.58
25	B₂	884	801	2.39
26	B₂	739	670	0.56
27	B₂	570	517	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.090
C2	0.000	1.190	0.152
C3	0.000	-1.190	0.152
C4	0.000	0.661	-1.242
C5	0.000	-0.661	-1.242
O6	0.000	2.331	0.455
O7	0.000	-2.331	0.455
H8	0.876	0.000	1.724
H9	-0.876	0.000	1.724
H10	0.000	1.311	-2.093
H11	0.000	-1.311	-2.093

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5148	1.5148	2.4234	2.4234	2.4161	2.4161	1.0817	1.0817	3.4423	3.4423
C2	1.5148		2.3794	1.4910	2.3168	1.1812	3.5341	2.1574	2.1574	2.2485	3.3609
C3	1.5148	2.3794		2.3168	1.4910	3.5341	1.1812	2.1574	2.1574	3.3609	2.2485
C4	2.4234	1.4910	2.3168		1.3215	2.3814	3.4399	3.1625	3.1625	1.0713	2.1478
C5	2.4234	2.3168	1.4910	1.3215		3.4399	2.3814	3.1625	3.1625	2.1478	1.0713
O6	2.4161	1.1812	3.5341	2.3814	3.4399		4.6627	2.7951	2.7951	2.7449	4.4455
O7	2.4161	3.5341	1.1812	3.4399	2.3814	4.6627		2.7951	2.7951	4.4455	2.7449
H8	1.0817	2.1574	2.1574	3.1625	3.1625	2.7951	2.7951		1.7520	4.1302	4.1302
H9	1.0817	2.1574	2.1574	3.1625	3.1625	2.7951	2.7951	1.7520		4.1302	4.1302
H10	3.4423	2.2485	3.3609	1.0713	2.1478	2.7449	4.4455	4.1302	4.1302		2.6224
H11	3.4423	3.3609	2.2485	2.1478	1.0713	4.4455	2.7449	4.1302	4.1302	2.6224

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.460	C1	C2	O6	126.889
C1	C3	C5	107.460	C1	C3	O7	126.889
C2	C1	C3	103.519	C2	C1	H8	111.290
C2	C1	H9	111.290	C2	C4	C5	110.780
C2	C4	H10	121.835	C3	C1	H8	111.290
C3	C1	H9	111.290	C3	C5	C4	110.780
C3	C5	H11	121.835	C4	C2	O6	125.651
C4	C5	H11	127.385	C5	C3	O7	125.651
C5	C4	H10	127.385	H8	C1	H9	108.165

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

using model chemistry: HF/Def2TZVPP

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	0.009
2	C	0.297
3	C	0.297
4	C	-0.109
5	C	-0.109
6	O	-0.393
7	O	-0.393
8	H	0.077
9	H	0.077
10	H	0.123
11	H	0.123

<r²>	185.309
(<r²>)^1/2	13.613

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

using model chemistry: HF/Def2TZVPP

States and conformations

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