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	hartrees
Energy at 0K	-341.507939
Energy at 298.15K	-341.513010
Nuclear repulsion energy	270.169140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3379	3077	0.68
2	A₁	3211	2924	0.11
3	A₁	2030	1848	54.25
4	A₁	1772	1613	2.51
5	A₁	1547	1408	19.62
6	A₁	1363	1241	126.67
7	A₁	1166	1061	7.26
8	A₁	903	822	3.56
9	A₁	620	564	4.28
10	A₁	424	386	26.51
11	A₂	1253	1141	0.00
12	A₂	1128	1027	0.00
13	A₂	718	654	0.00
14	A₂	272	248	0.00
15	B₁	3256	2964	0.69
16	B₁	1072	976	31.38
17	B₁	884	805	29.00
18	B₁	485	442	0.17
19	B₁	98	90	20.89
20	B₂	3357	3056	0.65
21	B₂	1988	1810	816.96
22	B₂	1469	1337	16.00
23	B₂	1374	1251	2.72
24	B₂	1243	1132	8.58
25	B₂	884	805	2.40
26	B₂	740	674	0.51
27	B₂	570	519	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.090
C2	0.000	1.191	0.152
C3	0.000	-1.191	0.152
C4	0.000	0.661	-1.243
C5	0.000	-0.661	-1.243
O6	0.000	2.334	0.455
O7	0.000	-2.334	0.455
H8	0.876	0.000	1.724
H9	-0.876	0.000	1.724
H10	0.000	1.312	-2.094
H11	0.000	-1.312	-2.094

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5158	1.5158	2.4240	2.4240	2.4181	2.4181	1.0818	1.0818	3.4431	3.4431
C2	1.5158		2.3826	1.4922	2.3189	1.1817	3.5378	2.1582	2.1582	2.2492	3.3632
C3	1.5158	2.3826		2.3189	1.4922	3.5378	1.1817	2.1582	2.1582	3.3632	2.2492
C4	2.4240	1.4922	2.3189		1.3223	2.3833	3.4425	3.1633	3.1633	1.0715	2.1489
C5	2.4240	2.3189	1.4922	1.3223		3.4425	2.3833	3.1633	3.1633	2.1489	1.0715
O6	2.4181	1.1817	3.5378	2.3833	3.4425		4.6670	2.7969	2.7969	2.7462	4.4484
O7	2.4181	3.5378	1.1817	3.4425	2.3833	4.6670		2.7969	2.7969	4.4484	2.7462
H8	1.0818	2.1582	2.1582	3.1633	3.1633	2.7969	2.7969		1.7522	4.1311	4.1311
H9	1.0818	2.1582	2.1582	3.1633	3.1633	2.7969	2.7969	1.7522		4.1311	4.1311
H10	3.4431	2.2492	3.3632	1.0715	2.1489	2.7462	4.4484	4.1311	4.1311		2.6240
H11	3.4431	3.3632	2.2492	2.1489	1.0715	4.4484	2.7462	4.1311	4.1311	2.6240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.384	C1	C2	O6	126.941
C1	C3	C5	107.384	C1	C3	O7	126.941
C2	C1	C3	103.610	C2	C1	H8	111.270
C2	C1	H9	111.270	C2	C4	C5	110.811
C2	C4	H10	121.785	C3	C1	H8	111.270
C3	C1	H9	111.270	C3	C5	C4	110.811
C3	C5	H11	121.785	C4	C2	O6	125.675
C4	C5	H11	127.404	C5	C3	O7	125.675
C5	C4	H10	127.404	H8	C1	H9	108.159

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.294
2	C	0.718
3	C	0.718
4	C	-0.626
5	C	-0.626
6	O	-0.837
7	O	-0.837
8	H	0.331
9	H	0.331
10	H	0.562
11	H	0.562

<r²>	185.435
(<r²>)^1/2	13.617

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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