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	hartrees
Energy at 0K	-342.991276
Energy at 298.15K	-342.995754
Nuclear repulsion energy	265.189468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3142	1.99
2	A₁	3007	2990	0.43
3	A₁	1767	1757	18.15
4	A₁	1580	1571	5.34
5	A₁	1326	1319	15.65
6	A₁	1213	1206	120.46
7	A₁	1015	1009	13.27
8	A₁	835	830	0.82
9	A₁	555	552	3.97
10	A₁	374	372	11.02
11	A₂	1085	1078	0.00
12	A₂	976	970	0.00
13	A₂	625	621	0.00
14	A₂	232	231	0.00
15	B₁	3054	3036	0.01
16	B₁	918	913	22.70
17	B₁	774	769	12.88
18	B₁	417	414	1.74
19	B₁	86	86	14.34
20	B₂	3137	3119	1.36
21	B₂	1739	1729	388.43
22	B₂	1284	1277	14.42
23	B₂	1171	1164	1.87
24	B₂	1085	1079	2.04
25	B₂	796	791	2.33
26	B₂	671	667	2.93
27	B₂	505	502	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.089
C2	0.000	1.209	0.150
C3	0.000	-1.209	0.150
C4	0.000	0.678	-1.250
C5	0.000	-0.678	-1.250
O6	0.000	2.391	0.463
O7	0.000	-2.391	0.463
H8	0.890	0.000	1.752
H9	-0.890	0.000	1.752
H10	0.000	1.349	-2.122
H11	0.000	-1.349	-2.122

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5306	1.5306	2.4360	2.4360	2.4714	2.4714	1.1092	1.1092	3.4827	3.4827
C2	1.5306		2.4171	1.4974	2.3499	1.2231	3.6130	2.1948	2.1948	2.2762	3.4205
C3	1.5306	2.4171		2.3499	1.4974	3.6130	1.2231	2.1948	2.1948	3.4205	2.2762
C4	2.4360	1.4974	2.3499		1.3569	2.4226	3.5153	3.2037	3.2037	1.0993	2.2064
C5	2.4360	2.3499	1.4974	1.3569		3.5153	2.4226	3.2037	3.2037	2.2064	1.0993
O6	2.4714	1.2231	3.6130	2.4226	3.5153		4.7817	2.8579	2.8579	2.7874	4.5460
O7	2.4714	3.6130	1.2231	3.5153	2.4226	4.7817		2.8579	2.8579	4.5460	2.7874
H8	1.1092	2.1948	2.1948	3.2037	3.2037	2.8579	2.8579		1.7794	4.1969	4.1969
H9	1.1092	2.1948	2.1948	3.2037	3.2037	2.8579	2.8579	1.7794		4.1969	4.1969
H10	3.4827	2.2762	3.4205	1.0993	2.2064	2.7874	4.5460	4.1969	4.1969		2.6970
H11	3.4827	3.4205	2.2762	2.2064	1.0993	4.5460	2.7874	4.1969	4.1969	2.6970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.119	C1	C2	O6	127.306
C1	C3	C5	107.119	C1	C3	O7	127.306
C2	C1	C3	104.297	C2	C1	H8	111.497
C2	C1	H9	111.497	C2	C4	C5	110.732
C2	C4	H10	121.712	C3	C1	H8	111.497
C3	C1	H9	111.497	C3	C5	C4	110.732
C3	C5	H11	121.712	C4	C2	O6	125.575
C4	C5	H11	127.556	C5	C3	O7	125.575
C5	C4	H10	127.556	H8	C1	H9	106.663

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.008
2	C	0.034
3	C	0.034
4	C	0.035
5	C	0.035
6	O	-0.163
7	O	-0.163
8	H	0.086
9	H	0.086
10	H	0.013
11	H	0.013

<r²>	190.474
(<r²>)^1/2	13.801

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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