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	hartrees
Energy at 0K	-343.055397
Energy at 298.15K	-343.059889
Nuclear repulsion energy	265.911611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3123	2.49
2	A₁	3006	2979	0.16
3	A₁	1760	1744	19.15
4	A₁	1572	1558	5.58
5	A₁	1360	1348	16.82
6	A₁	1203	1192	118.27
7	A₁	1032	1022	17.08
8	A₁	827	819	1.31
9	A₁	558	553	4.68
10	A₁	375	371	12.00
11	A₂	1098	1088	0.00
12	A₂	978	969	0.00
13	A₂	625	620	0.00
14	A₂	231	229	0.00
15	B₁	3048	3020	0.09
16	B₁	927	918	25.34
17	B₁	777	770	19.54
18	B₁	419	415	1.88
19	B₁	85	84	15.42
20	B₂	3129	3101	1.68
21	B₂	1730	1714	423.19
22	B₂	1291	1279	15.26
23	B₂	1182	1171	3.12
24	B₂	1086	1076	2.57
25	B₂	791	784	3.21
26	B₂	672	666	2.58
27	B₂	507	503	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.089
C2	0.000	1.207	0.150
C3	0.000	-1.207	0.150
C4	0.000	0.675	-1.248
C5	0.000	-0.675	-1.248
O6	0.000	2.385	0.462
O7	0.000	-2.385	0.462
H8	0.886	0.000	1.743
H9	-0.886	0.000	1.743
H10	0.000	1.341	-2.113
H11	0.000	-1.341	-2.113

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5296	1.5296	2.4329	2.4329	2.4658	2.4658	1.1011	1.1011	3.4716	3.4716
C2	1.5296		2.4146	1.4956	2.3450	1.2180	3.6055	2.1867	2.1867	2.2667	3.4081
C3	1.5296	2.4146		2.3450	1.4956	3.6055	1.2180	2.1867	2.1867	3.4081	2.2667
C4	2.4329	1.4956	2.3450		1.3510	2.4176	3.5055	3.1923	3.1923	1.0914	2.1943
C5	2.4329	2.3450	1.4956	1.3510		3.5055	2.4176	3.1923	3.1923	2.1943	1.0914
O6	2.4658	1.2180	3.6055	2.4176	3.5055		4.7694	2.8485	2.8485	2.7781	4.5290
O7	2.4658	3.6055	1.2180	3.5055	2.4176	4.7694		2.8485	2.8485	4.5290	2.7781
H8	1.1011	2.1867	2.1867	3.1923	3.1923	2.8485	2.8485		1.7711	4.1780	4.1780
H9	1.1011	2.1867	2.1867	3.1923	3.1923	2.8485	2.8485	1.7711		4.1780	4.1780
H10	3.4716	2.2667	3.4081	1.0914	2.1943	2.7781	4.5290	4.1780	4.1780		2.6825
H11	3.4716	3.4081	2.2667	2.1943	1.0914	4.5290	2.7781	4.1780	4.1780	2.6825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.056	C1	C2	O6	127.275
C1	C3	C5	107.056	C1	C3	O7	127.275
C2	C1	C3	104.232	C2	C1	H8	111.405
C2	C1	H9	111.405	C2	C4	C5	110.828
C2	C4	H10	121.583	C3	C1	H8	111.405
C3	C1	H9	111.405	C3	C5	C4	110.828
C3	C5	H11	121.583	C4	C2	O6	125.669
C4	C5	H11	127.589	C5	C3	O7	125.669
C5	C4	H10	127.589	H8	C1	H9	107.069

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

using model chemistry: PBEPBE/6-311G**

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	-0.276
2	C	0.163
3	C	0.163
4	C	-0.089
5	C	-0.089
6	O	-0.248
7	O	-0.248
8	H	0.184
9	H	0.184
10	H	0.129
11	H	0.129

<r²>	189.968
(<r²>)^1/2	13.783

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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