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	hartrees
Energy at 0K	-343.265154
Energy at 298.15K	-343.269838
HF Energy	-343.265154
Nuclear repulsion energy	267.367467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3116	0.56
2	A₁	3104	2956	0.51
3	A₁	1883	1793	34.35
4	A₁	1671	1591	4.38
5	A₁	1420	1352	22.91
6	A₁	1275	1214	121.46
7	A₁	1078	1026	10.91
8	A₁	858	817	2.32
9	A₁	581	553	3.76
10	A₁	392	374	18.44
11	A₂	1160	1104	0.00
12	A₂	1025	976	0.00
13	A₂	653	621	0.00
14	A₂	249	237	0.00
15	B₁	3159	3008	0.10
16	B₁	974	928	28.89
17	B₁	812	773	26.95
18	B₁	434	413	0.22
19	B₁	87	83	19.97
20	B₂	3250	3095	0.24
21	B₂	1845	1757	613.41
22	B₂	1353	1288	17.38
23	B₂	1269	1208	0.70
24	B₂	1154	1099	4.61
25	B₂	830	790	3.66
26	B₂	694	661	0.89
27	B₂	530	505	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.090
C2	0.000	1.202	0.151
C3	0.000	-1.202	0.151
C4	0.000	0.670	-1.251
C5	0.000	-0.670	-1.251
O6	0.000	2.368	0.463
O7	0.000	-2.368	0.463
H8	0.883	0.000	1.735
H9	-0.883	0.000	1.735
H10	0.000	1.331	-2.110
H11	0.000	-1.331	-2.110

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5254	1.5254	2.4347	2.4347	2.4494	2.4494	1.0937	1.0937	3.4661	3.4661
C2	1.5254		2.4043	1.4994	2.3388	1.2065	3.5834	2.1758	2.1758	2.2651	3.3958
C3	1.5254	2.4043		2.3388	1.4994	3.5834	1.2065	2.1758	2.1758	3.3958	2.2651
C4	2.4347	1.4994	2.3388		1.3399	2.4121	3.4876	3.1848	3.1848	1.0845	2.1779
C5	2.4347	2.3388	1.4994	1.3399		3.4876	2.4121	3.1848	3.1848	2.1779	1.0845
O6	2.4494	1.2065	3.5834	2.4121	3.4876		4.7354	2.8293	2.8293	2.7740	4.5057
O7	2.4494	3.5834	1.2065	3.4876	2.4121	4.7354		2.8293	2.8293	4.5057	2.7740
H8	1.0937	2.1758	2.1758	3.1848	3.1848	2.8293	2.8293		1.7668	4.1639	4.1639
H9	1.0937	2.1758	2.1758	3.1848	3.1848	2.8293	2.8293	1.7668		4.1639	4.1639
H10	3.4661	2.2651	3.3958	1.0845	2.1779	2.7740	4.5057	4.1639	4.1639		2.6622
H11	3.4661	3.3958	2.2651	2.1779	1.0845	4.5057	2.7740	4.1639	4.1639	2.6622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.202	C1	C2	O6	127.041
C1	C3	C5	107.202	C1	C3	O7	127.041
C2	C1	C3	104.017	C2	C1	H8	111.280
C2	C1	H9	111.280	C2	C4	C5	110.790
C2	C4	H10	121.645	C3	C1	H8	111.280
C3	C1	H9	111.280	C3	C5	C4	110.790
C3	C5	H11	121.645	C4	C2	O6	125.756
C4	C5	H11	127.565	C5	C3	O7	125.756
C5	C4	H10	127.565	H8	C1	H9	107.742

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

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

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	-0.143
2	C	0.066
3	C	0.066
4	C	0.039
5	C	0.039
6	O	-0.452
7	O	-0.452
8	H	0.225
9	H	0.225
10	H	0.194
11	H	0.194

<r²>	188.499
(<r²>)^1/2	13.730

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

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

States and conformations

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