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	hartrees
Energy at 0K	-343.269847
Energy at 298.15K	-343.274363
HF Energy	-343.269847
Nuclear repulsion energy	266.613233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3122	3.80
2	A₁	3012	2973	0.00
3	A₁	1757	1734	27.22
4	A₁	1571	1550	4.98
5	A₁	1383	1365	15.97
6	A₁	1207	1192	104.86
7	A₁	1051	1038	14.19
8	A₁	825	814	2.31
9	A₁	565	558	4.13
10	A₁	378	373	13.36
11	A₂	1116	1101	0.00
12	A₂	985	972	0.00
13	A₂	632	624	0.00
14	A₂	230	227	0.00
15	B₁	3054	3014	0.26
16	B₁	937	925	18.83
17	B₁	783	773	21.32
18	B₁	421	416	0.43
19	B₁	78	77	17.18
20	B₂	3141	3100	2.34
21	B₂	1722	1699	514.27
22	B₂	1310	1293	12.87
23	B₂	1199	1184	1.25
24	B₂	1095	1081	3.83
25	B₂	789	778	6.02
26	B₂	678	669	1.46
27	B₂	516	510	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.090
C2	0.000	1.204	0.149
C3	0.000	-1.204	0.149
C4	0.000	0.673	-1.247
C5	0.000	-0.673	-1.247
O6	0.000	2.377	0.461
O7	0.000	-2.377	0.461
H8	0.882	0.000	1.739
H9	-0.882	0.000	1.739
H10	0.000	1.333	-2.108
H11	0.000	-1.333	-2.108

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5285	1.5285	2.4323	2.4323	2.4588	2.4588	1.0948	1.0948	3.4654	3.4654
C2	1.5285		2.4089	1.4937	2.3399	1.2130	3.5947	2.1808	2.1808	2.2611	3.3966
C3	1.5285	2.4089		2.3399	1.4937	3.5947	1.2130	2.1808	2.1808	3.3966	2.2611
C4	2.4323	1.4937	2.3399		1.3468	2.4118	3.4955	3.1855	3.1855	1.0852	2.1838
C5	2.4323	2.3399	1.4937	1.3468		3.4955	2.4118	3.1855	3.1855	2.1838	1.0852
O6	2.4588	1.2130	3.5947	2.4118	3.4955		4.7535	2.8392	2.8392	2.7726	4.5127
O7	2.4588	3.5947	1.2130	3.4955	2.4118	4.7535		2.8392	2.8392	4.5127	2.7726
H8	1.0948	2.1808	2.1808	3.1855	3.1855	2.8392	2.8392		1.7638	4.1662	4.1662
H9	1.0948	2.1808	2.1808	3.1855	3.1855	2.8392	2.8392	1.7638		4.1662	4.1662
H10	3.4654	2.2611	3.3966	1.0852	2.1838	2.7726	4.5127	4.1662	4.1662		2.6669
H11	3.4654	3.3966	2.2611	2.1838	1.0852	4.5127	2.7726	4.1662	4.1662	2.6669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.758	C1	C2	O6	127.344
C1	C3	C5	106.758	C1	C3	O7	127.344
C2	C1	C3	104.456	C2	C1	H8	111.240
C2	C1	H9	111.240	C2	C4	C5	111.014
C2	C4	H10	121.447	C3	C1	H8	111.240
C3	C1	H9	111.240	C3	C5	C4	111.014
C3	C5	H11	121.447	C4	C2	O6	125.898
C4	C5	H11	127.540	C5	C3	O7	125.898
C5	C4	H10	127.540	H8	C1	H9	107.481

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.327
2	C	0.245
3	C	0.245
4	C	0.060
5	C	0.060
6	O	-0.736
7	O	-0.736
8	H	0.135
9	H	0.135
10	H	0.132
11	H	0.132

<r²>	189.526
(<r²>)^1/2	13.767

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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