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	hartrees
Energy at 0K	-341.648540
Energy at 298.15K	-341.653084
Nuclear repulsion energy	269.065547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3113	0.03
2	A₁	3002	2969	5.03
3	A₁	1806	1787	19.29
4	A₁	1603	1586	8.56
5	A₁	1323	1309	19.35
6	A₁	1245	1232	124.76
7	A₁	1020	1009	12.64
8	A₁	862	853	1.13
9	A₁	572	565	3.98
10	A₁	381	377	14.35
11	A₂	1085	1073	0.00
12	A₂	986	976	0.00
13	A₂	630	623	0.00
14	A₂	232	229	0.00
15	B₁	3046	3013	2.54
16	B₁	928	918	27.89
17	B₁	771	762	18.51
18	B₁	411	407	2.14
19	B₁	87	86	17.54
20	B₂	3127	3093	0.00
21	B₂	1775	1755	442.91
22	B₂	1299	1285	20.01
23	B₂	1183	1170	5.98
24	B₂	1110	1098	1.69
25	B₂	812	803	2.91
26	B₂	685	678	3.54
27	B₂	510	505	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.071
C2	0.000	1.187	0.148
C3	0.000	-1.187	0.148
C4	0.000	0.669	-1.234
C5	0.000	-0.669	-1.234
O6	0.000	2.354	0.458
O7	0.000	-2.354	0.458
H8	0.882	0.000	1.730
H9	-0.882	0.000	1.730
H10	0.000	1.339	-2.095
H11	0.000	-1.339	-2.095

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5038	1.5038	2.4000	2.4000	2.4324	2.4324	1.1007	1.1007	3.4378	3.4378
C2	1.5038		2.3736	1.4753	2.3134	1.2077	3.5542	2.1655	2.1655	2.2480	3.3776
C3	1.5038	2.3736		2.3134	1.4753	3.5542	1.2077	2.1655	2.1655	3.3776	2.2480
C4	2.4000	1.4753	2.3134		1.3377	2.3879	3.4640	3.1635	3.1635	1.0912	2.1845
C5	2.4000	2.3134	1.4753	1.3377		3.4640	2.3879	3.1635	3.1635	2.1845	1.0912
O6	2.4324	1.2077	3.5542	2.3879	3.4640		4.7077	2.8170	2.8170	2.7479	4.4893
O7	2.4324	3.5542	1.2077	3.4640	2.3879	4.7077		2.8170	2.8170	4.4893	2.7479
H8	1.1007	2.1655	2.1655	3.1635	3.1635	2.8170	2.8170		1.7638	4.1474	4.1474
H9	1.1007	2.1655	2.1655	3.1635	3.1635	2.8170	2.8170	1.7638		4.1474	4.1474
H10	3.4378	2.2480	3.3776	1.0912	2.1845	2.7479	4.4893	4.1474	4.1474		2.6771
H11	3.4378	3.3776	2.2480	2.1845	1.0912	4.4893	2.7479	4.1474	4.1474	2.6771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.337	C1	C2	O6	127.209
C1	C3	C5	107.337	C1	C3	O7	127.209
C2	C1	C3	104.221	C2	C1	H8	111.560
C2	C1	H9	111.560	C2	C4	C5	110.553
C2	C4	H10	121.589	C3	C1	H8	111.560
C3	C1	H9	111.560	C3	C5	C4	110.553
C3	C5	H11	121.589	C4	C2	O6	125.454
C4	C5	H11	127.858	C5	C3	O7	125.454
C5	C4	H10	127.858	H8	C1	H9	106.497

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

using model chemistry: LSDA/cc-pVTZ

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	-0.234
2	C	0.141
3	C	0.141
4	C	-0.127
5	C	-0.127
6	O	-0.200
7	O	-0.200
8	H	0.154
9	H	0.154
10	H	0.149
11	H	0.149

<r²>	186.013
(<r²>)^1/2	13.639

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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