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	hartrees
Energy at 0K	-341.508473
Energy at 298.15K	-341.513518
HF Energy	-341.508473
Nuclear repulsion energy	270.180555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3380	3057	0.68
2	A₁	3212	2906	0.11
3	A₁	2030	1836	54.18
4	A₁	1771	1602	2.54
5	A₁	1546	1399	19.68
6	A₁	1364	1234	126.26
7	A₁	1166	1055	7.25
8	A₁	904	818	3.56
9	A₁	620	560	4.26
10	A₁	424	383	26.49
11	A₂	1253	1133	0.00
12	A₂	1131	1023	0.00
13	A₂	718	650	0.00
14	A₂	272	246	0.00
15	B₁	3257	2946	0.69
16	B₁	1072	970	31.27
17	B₁	884	800	28.79
18	B₁	485	438	0.17
19	B₁	99	89	20.86
20	B₂	3358	3038	0.65
21	B₂	1988	1799	815.97
22	B₂	1470	1330	15.90
23	B₂	1374	1243	2.68
24	B₂	1243	1125	8.61
25	B₂	884	800	2.40
26	B₂	740	669	0.51
27	B₂	570	516	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.089
C2	0.000	1.191	0.152
C3	0.000	-1.191	0.152
C4	0.000	0.661	-1.242
C5	0.000	-0.661	-1.242
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	-2.093
H11	0.000	-1.312	-2.093

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5157	1.5157	2.4235	2.4235	2.4181	2.4181	1.0817	1.0817	3.4425	3.4425
C2	1.5157		2.3828	1.4919	2.3188	1.1817	3.5380	2.1579	2.1579	2.2489	3.3631
C3	1.5157	2.3828		2.3188	1.4919	3.5380	1.1817	2.1579	2.1579	3.3631	2.2489
C4	2.4235	1.4919	2.3188		1.3224	2.3831	3.4426	3.1627	3.1627	1.0714	2.1490
C5	2.4235	2.3188	1.4919	1.3224		3.4426	2.3831	3.1627	3.1627	2.1490	1.0714
O6	2.4181	1.1817	3.5380	2.3831	3.4426		4.6672	2.7968	2.7968	2.7459	4.4483
O7	2.4181	3.5380	1.1817	3.4426	2.3831	4.6672		2.7968	2.7968	4.4483	2.7459
H8	1.0817	2.1579	2.1579	3.1627	3.1627	2.7968	2.7968		1.7521	4.1304	4.1304
H9	1.0817	2.1579	2.1579	3.1627	3.1627	2.7968	2.7968	1.7521		4.1304	4.1304
H10	3.4425	2.2489	3.3631	1.0714	2.1490	2.7459	4.4483	4.1304	4.1304		2.6241
H11	3.4425	3.3631	2.2489	2.1490	1.0714	4.4483	2.7459	4.1304	4.1304	2.6241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.369	C1	C2	O6	126.951
C1	C3	C5	107.369	C1	C3	O7	126.951
C2	C1	C3	103.631	C2	C1	H8	111.263
C2	C1	H9	111.263	C2	C4	C5	110.816
C2	C4	H10	121.781	C3	C1	H8	111.263
C3	C1	H9	111.263	C3	C5	C4	110.816
C3	C5	H11	121.781	C4	C2	O6	125.680
C4	C5	H11	127.404	C5	C3	O7	125.680
C5	C4	H10	127.404	H8	C1	H9	108.165

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

using model chemistry: HF/daug-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	-1.434
2	C	1.924
3	C	1.924
4	C	-0.716
5	C	-0.716
6	O	-1.564
7	O	-1.564
8	H	0.375
9	H	0.375
10	H	0.698
11	H	0.698

<r²>	185.424
(<r²>)^1/2	13.617

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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