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	hartrees
Energy at 0K	-341.429257
Energy at 298.15K	-341.434294
Nuclear repulsion energy	269.169769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3393	3090	0.58
2	A₁	3221	2933	0.12
3	A₁	2022	1841	55.73
4	A₁	1773	1615	3.10
5	A₁	1531	1394	21.06
6	A₁	1370	1247	122.80
7	A₁	1155	1052	5.86
8	A₁	909	828	3.04
9	A₁	618	562	4.31
10	A₁	421	383	27.87
11	A₂	1239	1129	0.00
12	A₂	1101	1003	0.00
13	A₂	708	645	0.00
14	A₂	269	245	0.00
15	B₁	3274	2981	0.79
16	B₁	1059	964	30.06
17	B₁	872	794	30.19
18	B₁	478	435	0.12
19	B₁	98	89	21.29
20	B₂	3371	3070	0.41
21	B₂	1981	1804	815.26
22	B₂	1460	1329	18.08
23	B₂	1362	1241	3.25
24	B₂	1240	1129	7.22
25	B₂	886	807	1.70
26	B₂	738	672	0.76
27	B₂	563	513	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.092
C2	0.000	1.193	0.152
C3	0.000	-1.193	0.152
C4	0.000	0.666	-1.246
C5	0.000	-0.666	-1.246
O6	0.000	2.342	0.458
O7	0.000	-2.342	0.458
H8	0.883	0.000	1.729
H9	-0.883	0.000	1.729
H10	0.000	1.322	-2.103
H11	0.000	-1.322	-2.103

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5187	1.5187	2.4309	2.4309	2.4258	2.4258	1.0884	1.0884	3.4574	3.4574
C2	1.5187		2.3869	1.4951	2.3265	1.1881	3.5482	2.1650	2.1650	2.2592	3.3785
C3	1.5187	2.3869		2.3265	1.4951	3.5482	1.1881	2.1650	2.1650	3.3785	2.2592
C4	2.4309	1.4951	2.3265		1.3311	2.3904	3.4566	3.1737	3.1737	1.0792	2.1642
C5	2.4309	2.3265	1.4951	1.3311		3.4566	2.3904	3.1737	3.1737	2.1642	1.0792
O6	2.4258	1.1881	3.5482	2.3904	3.4566		4.6832	2.8065	2.8065	2.7566	4.4699
O7	2.4258	3.5482	1.1881	3.4566	2.3904	4.6832		2.8065	2.8065	4.4699	2.7566
H8	1.0884	2.1650	2.1650	3.1737	3.1737	2.8065	2.8065		1.7652	4.1482	4.1482
H9	1.0884	2.1650	2.1650	3.1737	3.1737	2.8065	2.8065	1.7652		4.1482	4.1482
H10	3.4574	2.2592	3.3785	1.0792	2.1642	2.7566	4.4699	4.1482	4.1482		2.6438
H11	3.4574	3.3785	2.2592	2.1642	1.0792	4.4699	2.7566	4.1482	4.1482	2.6438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.527	C1	C2	O6	126.895
C1	C3	C5	107.527	C1	C3	O7	126.895
C2	C1	C3	103.596	C2	C1	H8	111.217
C2	C1	H9	111.217	C2	C4	C5	110.675
C2	C4	H10	121.867	C3	C1	H8	111.217
C3	C1	H9	111.217	C3	C5	C4	110.675
C3	C5	H11	121.867	C4	C2	O6	125.579
C4	C5	H11	127.457	C5	C3	O7	125.579
C5	C4	H10	127.457	H8	C1	H9	108.368

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

using model chemistry: HF/aug-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	-0.072
2	C	0.488
3	C	0.488
4	C	0.485
5	C	0.485
6	O	-0.750
7	O	-0.750
8	H	0.091
9	H	0.091
10	H	-0.276
11	H	-0.276

<r²>	186.691
(<r²>)^1/2	13.663

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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