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	hartrees
Energy at 0K	-61.143728
Energy at 298.15K	-61.148699
Nuclear repulsion energy	136.504244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3439	3088	3.36
2	A₁	3277	2943	2.38
3	A₁	2046	1838	52.83
4	A₁	1790	1607	1.30
5	A₁	1564	1405	22.59
6	A₁	1382	1241	136.56
7	A₁	1159	1040	5.46
8	A₁	910	817	2.57
9	A₁	610	548	4.99
10	A₁	417	375	29.71
11	A₂	1263	1134	0.00
12	A₂	1098	986	0.00
13	A₂	702	630	0.00
14	A₂	266	239	0.00
15	B₁	3341	3000	5.29
16	B₁	1066	958	37.70
17	B₁	892	801	25.30
18	B₁	484	435	0.37
19	B₁	94	85	21.05
20	B₂	3415	3067	1.75
21	B₂	2007	1802	852.10
22	B₂	1464	1314	18.47
23	B₂	1398	1255	4.64
24	B₂	1251	1123	7.50
25	B₂	893	802	1.50
26	B₂	730	656	0.61
27	B₂	556	500	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.100
C2	0.000	1.204	0.154
C3	0.000	-1.204	0.154
C4	0.000	0.674	-1.260
C5	0.000	-0.674	-1.260
O6	0.000	2.362	0.465
O7	0.000	-2.362	0.465
H8	0.883	0.000	1.735
H9	-0.883	0.000	1.735
H10	0.000	1.329	-2.116
H11	0.000	-1.329	-2.116

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5311	1.5311	2.4545	2.4545	2.4459	2.4459	1.0873	1.0873	3.4804	3.4804
C2	1.5311		2.4070	1.5096	2.3502	1.1994	3.5789	2.1744	2.1744	2.2735	3.4011
C3	1.5311	2.4070		2.3502	1.5096	3.5789	1.1994	2.1744	2.1744	3.4011	2.2735
C4	2.4545	1.5096	2.3502		1.3479	2.4131	3.4914	3.1942	3.1942	1.0783	2.1785
C5	2.4545	2.3502	1.5096	1.3479		3.4914	2.4131	3.1942	3.1942	2.1785	1.0783
O6	2.4459	1.1994	3.5789	2.4131	3.4914		4.7237	2.8234	2.8234	2.7799	4.5039
O7	2.4459	3.5789	1.1994	3.4914	2.4131	4.7237		2.8234	2.8234	4.5039	2.7799
H8	1.0873	2.1744	2.1744	3.1942	3.1942	2.8234	2.8234		1.7657	4.1688	4.1688
H9	1.0873	2.1744	2.1744	3.1942	3.1942	2.8234	2.8234	1.7657		4.1688	4.1688
H10	3.4804	2.2735	3.4011	1.0783	2.1785	2.7799	4.5039	4.1688	4.1688		2.6582
H11	3.4804	3.4011	2.2735	2.1785	1.0783	4.5039	2.7799	4.1688	4.1688	2.6582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.648	C1	C2	O6	126.792
C1	C3	C5	107.648	C1	C3	O7	126.792
C2	C1	C3	103.630	C2	C1	H8	111.153
C2	C1	H9	111.153	C2	C4	C5	110.537
C2	C4	H10	122.047	C3	C1	H8	111.153
C3	C1	H9	111.153	C3	C5	C4	110.537
C3	C5	H11	122.047	C4	C2	O6	125.560
C4	C5	H11	127.417	C5	C3	O7	125.560
C5	C4	H10	127.417	H8	C1	H9	108.574

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

using model chemistry: HF/CEP-31G*

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	0.122
2	C	-0.200
3	C	-0.200
4	C	-0.187
5	C	-0.187
6	O	-0.152
7	O	-0.152
8	H	0.162
9	H	0.162
10	H	0.315
11	H	0.315

<r²>	149.705
(<r²>)^1/2	12.235

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

using model chemistry: HF/CEP-31G*

States and conformations

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