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	hartrees
Energy at 0K	-343.246133
Energy at 298.15K	-343.250818
HF Energy	-343.246133
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	3110	1.18
2	A₁	3109	2949	0.26
3	A₁	1902	1804	25.51
4	A₁	1682	1595	4.05
5	A₁	1448	1373	19.14
6	A₁	1278	1212	132.87
7	A₁	1085	1029	12.40
8	A₁	858	814	1.64
9	A₁	579	549	3.88
10	A₁	392	371	17.09
11	A₂	1171	1111	0.00
12	A₂	1036	982	0.00
13	A₂	657	623	0.00
14	A₂	252	239	0.00
15	B₁	3160	2998	0.04
16	B₁	985	934	32.42
17	B₁	821	778	23.40
18	B₁	438	416	0.26
19	B₁	92	88	17.77
20	B₂	3258	3090	0.60
21	B₂	1868	1772	487.44
22	B₂	1361	1291	17.90
23	B₂	1277	1211	0.84
24	B₂	1156	1097	3.27
25	B₂	831	788	2.38
26	B₂	695	659	1.22
27	B₂	528	501	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.090
C2	0.000	1.205	0.151
C3	0.000	-1.205	0.151
C4	0.000	0.669	-1.249
C5	0.000	-0.669	-1.249
O6	0.000	2.369	0.461
O7	0.000	-2.369	0.461
H8	0.883	0.000	1.736
H9	-0.883	0.000	1.736
H10	0.000	1.330	-2.110
H11	0.000	-1.330	-2.110

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5269	1.5269	2.4331	2.4331	2.4513	2.4513	1.0944	1.0944	3.4650	3.4650
C2	1.5269		2.4091	1.4995	2.3397	1.2054	3.5873	2.1777	2.1777	2.2646	3.3967
C3	1.5269	2.4091		2.3397	1.4995	3.5873	1.2054	2.1777	2.1777	3.3967	2.2646
C4	2.4331	1.4995	2.3397		1.3389	2.4117	3.4873	3.1846	3.1846	1.0848	2.1769
C5	2.4331	2.3397	1.4995	1.3389		3.4873	2.4117	3.1846	3.1846	2.1769	1.0848
O6	2.4513	1.2054	3.5873	2.4117	3.4873		4.7388	2.8318	2.8318	2.7731	4.5053
O7	2.4513	3.5873	1.2054	3.4873	2.4117	4.7388		2.8318	2.8318	4.5053	2.7731
H8	1.0944	2.1777	2.1777	3.1846	3.1846	2.8318	2.8318		1.7663	4.1641	4.1641
H9	1.0944	2.1777	2.1777	3.1846	3.1846	2.8318	2.8318	1.7663		4.1641	4.1641
H10	3.4650	2.2646	3.3967	1.0848	2.1769	2.7731	4.5053	4.1641	4.1641		2.6605
H11	3.4650	3.3967	2.2646	2.1769	1.0848	4.5053	2.7731	4.1641	4.1641	2.6605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.016	C1	C2	O6	127.177
C1	C3	C5	107.016	C1	C3	O7	127.177
C2	C1	C3	104.156	C2	C1	H8	111.282
C2	C1	H9	111.282	C2	C4	C5	110.906
C2	C4	H10	121.567	C3	C1	H8	111.282
C3	C1	H9	111.282	C3	C5	C4	110.906
C3	C5	H11	121.567	C4	C2	O6	125.807
C4	C5	H11	127.527	C5	C3	O7	125.807
C5	C4	H10	127.527	H8	C1	H9	107.604

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

using model chemistry: wB97X-D/6-31G*

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	-0.508
2	C	0.440
3	C	0.440
4	C	-0.190
5	C	-0.190
6	O	-0.448
7	O	-0.448
8	H	0.238
9	H	0.238
10	H	0.213
11	H	0.213

<r²>	187.770
(<r²>)^1/2	13.703

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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