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	hartrees
Energy at 0K	-342.988894
Energy at 298.15K	-342.993365
Nuclear repulsion energy	265.767555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3128	2.40
2	A₁	3011	2980	0.25
3	A₁	1774	1756	17.08
4	A₁	1573	1557	5.68
5	A₁	1357	1343	13.52
6	A₁	1207	1195	108.61
7	A₁	1033	1022	14.28
8	A₁	830	821	0.93
9	A₁	555	549	3.51
10	A₁	374	370	11.62
11	A₂	1094	1083	0.00
12	A₂	978	968	0.00
13	A₂	628	622	0.00
14	A₂	230	228	0.00
15	B₁	3056	3025	0.00
16	B₁	927	917	21.20
17	B₁	781	773	13.40
18	B₁	419	415	0.96
19	B₁	83	82	14.33
20	B₂	3138	3106	1.18
21	B₂	1745	1727	370.74
22	B₂	1292	1279	14.97
23	B₂	1176	1164	1.97
24	B₂	1087	1076	1.89
25	B₂	795	787	2.73
26	B₂	670	663	2.36
27	B₂	504	499	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.090
C2	0.000	1.209	0.150
C3	0.000	-1.209	0.150
C4	0.000	0.676	-1.249
C5	0.000	-0.676	-1.249
O6	0.000	2.386	0.461
O7	0.000	-2.386	0.461
H8	0.885	0.000	1.748
H9	-0.885	0.000	1.748
H10	0.000	1.342	-2.114
H11	0.000	-1.342	-2.114

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5316	1.5316	2.4345	2.4345	2.4674	2.4674	1.1023	1.1023	3.4738	3.4738
C2	1.5316		2.4173	1.4962	2.3465	1.2178	3.6080	2.1903	2.1903	2.2674	3.4101
C3	1.5316	2.4173		2.3465	1.4962	3.6080	1.2178	2.1903	2.1903	3.4101	2.2674
C4	2.4345	1.4962	2.3465		1.3518	2.4182	3.5069	3.1963	3.1963	1.0920	2.1956
C5	2.4345	2.3465	1.4962	1.3518		3.5069	2.4182	3.1963	3.1963	2.1956	1.0920
O6	2.4674	1.2178	3.6080	2.4182	3.5069		4.7717	2.8512	2.8512	2.7788	4.5308
O7	2.4674	3.6080	1.2178	3.5069	2.4182	4.7717		2.8512	2.8512	4.5308	2.7788
H8	1.1023	2.1903	2.1903	3.1963	3.1963	2.8512	2.8512		1.7696	4.1827	4.1827
H9	1.1023	2.1903	2.1903	3.1963	3.1963	2.8512	2.8512	1.7696		4.1827	4.1827
H10	3.4738	2.2674	3.4101	1.0920	2.1956	2.7788	4.5308	4.1827	4.1827		2.6838
H11	3.4738	3.4101	2.2674	2.1956	1.0920	4.5308	2.7788	4.1827	4.1827	2.6838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.034	C1	C2	O6	127.273
C1	C3	C5	107.034	C1	C3	O7	127.273
C2	C1	C3	104.214	C2	C1	H8	111.486
C2	C1	H9	111.486	C2	C4	C5	110.859
C2	C4	H10	121.558	C3	C1	H8	111.486
C3	C1	H9	111.486	C3	C5	C4	110.859
C3	C5	H11	121.558	C4	C2	O6	125.694
C4	C5	H11	127.583	C5	C3	O7	125.694
C5	C4	H10	127.583	H8	C1	H9	106.781

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.472
2	C	0.364
3	C	0.364
4	C	-0.161
5	C	-0.161
6	O	-0.282
7	O	-0.282
8	H	0.174
9	H	0.174
10	H	0.142
11	H	0.142

<r²>	189.618
(<r²>)^1/2	13.770

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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