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	hartrees
Energy at 0K	-343.332596
Energy at 298.15K	-343.337306
HF Energy	-343.332596
Nuclear repulsion energy	267.986036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3104	0.88
2	A₁	3090	2955	0.09
3	A₁	1887	1805	29.11
4	A₁	1667	1594	4.29
5	A₁	1416	1354	21.34
6	A₁	1264	1209	134.56
7	A₁	1070	1024	13.17
8	A₁	853	816	2.37
9	A₁	581	556	4.20
10	A₁	394	377	16.83
11	A₂	1157	1107	0.00
12	A₂	1036	991	0.00
13	A₂	662	633	0.00
14	A₂	249	238	0.00
15	B₁	3140	3004	0.10
16	B₁	978	935	32.01
17	B₁	814	779	23.80
18	B₁	437	418	0.53
19	B₁	86	83	17.42
20	B₂	3223	3083	0.61
21	B₂	1852	1771	543.41
22	B₂	1344	1286	18.80
23	B₂	1258	1204	1.25
24	B₂	1139	1090	3.01
25	B₂	825	789	2.95
26	B₂	695	665	1.32
27	B₂	531	508	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.088
C2	0.000	1.203	0.152
C3	0.000	-1.203	0.152
C4	0.000	0.668	-1.247
C5	0.000	-0.668	-1.247
O6	0.000	2.362	0.460
O7	0.000	-2.362	0.460
H8	0.882	0.000	1.731
H9	-0.882	0.000	1.731
H10	0.000	1.327	-2.106
H11	0.000	-1.327	-2.106

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5236	1.5236	2.4279	2.4279	2.4436	2.4436	1.0920	1.0920	3.4581	3.4581
C2	1.5236		2.4051	1.4976	2.3354	1.1993	3.5775	2.1720	2.1720	2.2611	3.3907
C3	1.5236	2.4051		2.3354	1.4976	3.5775	1.1993	2.1720	2.1720	3.3907	2.2611
C4	2.4279	1.4976	2.3354		1.3352	2.4048	3.4770	3.1765	3.1765	1.0830	2.1719
C5	2.4279	2.3354	1.4976	1.3352		3.4770	2.4048	3.1765	3.1765	2.1719	1.0830
O6	2.4436	1.1993	3.5775	2.4048	3.4770		4.7233	2.8233	2.8233	2.7664	4.4934
O7	2.4436	3.5775	1.1993	3.4770	2.4048	4.7233		2.8233	2.8233	4.4934	2.7664
H8	1.0920	2.1720	2.1720	3.1765	3.1765	2.8233	2.8233		1.7649	4.1544	4.1544
H9	1.0920	2.1720	2.1720	3.1765	3.1765	2.8233	2.8233	1.7649		4.1544	4.1544
H10	3.4581	2.2611	3.3907	1.0830	2.1719	2.7664	4.4934	4.1544	4.1544		2.6544
H11	3.4581	3.3907	2.2611	2.1719	1.0830	4.4934	2.7664	4.1544	4.1544	2.6544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.952	C1	C2	O6	127.235
C1	C3	C5	106.952	C1	C3	O7	127.235
C2	C1	C3	104.235	C2	C1	H8	111.204
C2	C1	H9	111.204	C2	C4	C5	110.930
C2	C4	H10	121.549	C3	C1	H8	111.204
C3	C1	H9	111.204	C3	C5	C4	110.930
C3	C5	H11	121.549	C4	C2	O6	125.812
C4	C5	H11	127.520	C5	C3	O7	125.812
C5	C4	H10	127.520	H8	C1	H9	107.822

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

using model chemistry: wB97X-D/6-311G**

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	-0.283
2	C	0.201
3	C	0.201
4	C	-0.116
5	C	-0.116
6	O	-0.281
7	O	-0.281
8	H	0.189
9	H	0.189
10	H	0.148
11	H	0.148

<r²>	187.360
(<r²>)^1/2	13.688

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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