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	hartrees
Energy at 0K	-343.365755
Energy at 298.15K	-343.370412
Nuclear repulsion energy	266.607510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3115	1.78
2	A₁	3080	2959	0.09
3	A₁	1845	1772	22.68
4	A₁	1637	1573	4.48
5	A₁	1430	1374	14.42
6	A₁	1251	1202	125.36
7	A₁	1079	1036	12.90
8	A₁	846	813	1.23
9	A₁	574	552	4.33
10	A₁	385	370	15.40
11	A₂	1143	1099	0.00
12	A₂	1014	974	0.00
13	A₂	646	620	0.00
14	A₂	250	240	0.00
15	B₁	3123	3001	0.31
16	B₁	968	930	25.61
17	B₁	810	779	18.32
18	B₁	439	422	0.28
19	B₁	97	93	16.90
20	B₂	3222	3095	0.67
21	B₂	1812	1741	436.21
22	B₂	1350	1297	15.43
23	B₂	1243	1194	0.69
24	B₂	1136	1091	3.87
25	B₂	814	782	2.71
26	B₂	692	665	1.64
27	B₂	522	502	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.092
C2	0.000	1.203	0.149
C3	0.000	-1.203	0.149
C4	0.000	0.672	-1.248
C5	0.000	-0.672	-1.248
O6	0.000	2.376	0.461
O7	0.000	-2.376	0.461
H8	0.881	0.000	1.741
H9	-0.881	0.000	1.741
H10	0.000	1.332	-2.109
H11	0.000	-1.332	-2.109

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5286	1.5286	2.4342	2.4342	2.4587	2.4587	1.0949	1.0949	3.4663	3.4663
C2	1.5286		2.4069	1.4946	2.3388	1.2135	3.5933	2.1816	2.1816	2.2614	3.3949
C3	1.5286	2.4069		2.3388	1.4946	3.5933	1.2135	2.1816	2.1816	3.3949	2.2614
C4	2.4342	1.4946	2.3388		1.3446	2.4129	3.4946	3.1880	3.1880	1.0844	2.1812
C5	2.4342	2.3388	1.4946	1.3446		3.4946	2.4129	3.1880	3.1880	2.1812	1.0844
O6	2.4587	1.2135	3.5933	2.4129	3.4946		4.7526	2.8397	2.8397	2.7733	4.5112
O7	2.4587	3.5933	1.2135	3.4946	2.4129	4.7526		2.8397	2.8397	4.5112	2.7733
H8	1.0949	2.1816	2.1816	3.1880	3.1880	2.8397	2.8397		1.7628	4.1679	4.1679
H9	1.0949	2.1816	2.1816	3.1880	3.1880	2.8397	2.8397	1.7628		4.1679	4.1679
H10	3.4663	2.2614	3.3949	1.0844	2.1812	2.7733	4.5112	4.1679	4.1679		2.6638
H11	3.4663	3.3949	2.2614	2.1812	1.0844	4.5112	2.7733	4.1679	4.1679	2.6638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.249	C1	C2	O6	127.068
C1	C3	C5	107.249	C1	C3	O7	127.068
C2	C1	C3	103.869	C2	C1	H8	111.455
C2	C1	H9	111.455	C2	C4	C5	110.817
C2	C4	H10	121.720	C3	C1	H8	111.455
C3	C1	H9	111.455	C3	C5	C4	110.817
C3	C5	H11	121.720	C4	C2	O6	125.683
C4	C5	H11	127.464	C5	C3	O7	125.683
C5	C4	H10	127.464	H8	C1	H9	107.227

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

using model chemistry: B3LYP/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	-0.334
2	C	0.404
3	C	0.404
4	C	-0.092
5	C	-0.092
6	O	-0.443
7	O	-0.443
8	H	0.170
9	H	0.170
10	H	0.129
11	H	0.129

<r²>	188.828
(<r²>)^1/2	13.741

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

using model chemistry: B3LYP/6-31G**

States and conformations

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