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	hartrees
Energy at 0K	-343.239270
Energy at 298.15K	-343.243787
HF Energy	-343.239270
Nuclear repulsion energy	266.075388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3121	5.86
2	A₁	3018	2975	0.25
3	A₁	1764	1738	21.63
4	A₁	1574	1552	4.64
5	A₁	1387	1367	14.86
6	A₁	1203	1186	119.22
7	A₁	1046	1031	17.88
8	A₁	822	811	1.75
9	A₁	564	556	4.88
10	A₁	376	371	12.39
11	A₂	1115	1099	0.00
12	A₂	983	969	0.00
13	A₂	631	622	0.00
14	A₂	232	229	0.00
15	B₁	3061	3017	1.40
16	B₁	938	924	23.68
17	B₁	784	773	21.04
18	B₁	423	417	1.16
19	B₁	81	80	15.76
20	B₂	3144	3099	3.57
21	B₂	1731	1707	446.68
22	B₂	1304	1286	14.30
23	B₂	1200	1182	1.80
24	B₂	1088	1073	3.79
25	B₂	787	776	3.97
26	B₂	678	668	2.05
27	B₂	512	505	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.091
C2	0.000	1.209	0.150
C3	0.000	-1.209	0.150
C4	0.000	0.675	-1.249
C5	0.000	-0.675	-1.249
O6	0.000	2.383	0.461
O7	0.000	-2.383	0.461
H8	0.884	0.000	1.741
H9	-0.884	0.000	1.741
H10	0.000	1.336	-2.111
H11	0.000	-1.336	-2.111

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5319	1.5319	2.4352	2.4352	2.4646	2.4646	1.0966	1.0966	3.4699	3.4699
C2	1.5319		2.4173	1.4970	2.3459	1.2146	3.6048	2.1845	2.1845	2.2645	3.4043
C3	1.5319	2.4173		2.3459	1.4970	3.6048	1.2146	2.1845	2.1845	3.4043	2.2645
C4	2.4352	1.4970	2.3459		1.3494	2.4167	3.5030	3.1893	3.1893	1.0869	2.1882
C5	2.4352	2.3459	1.4970	1.3494		3.5030	2.4167	3.1893	3.1893	2.1882	1.0869
O6	2.4646	1.2146	3.6048	2.4167	3.5030		4.7654	2.8452	2.8452	2.7767	4.5219
O7	2.4646	3.6048	1.2146	3.5030	2.4167	4.7654		2.8452	2.8452	4.5219	2.7767
H8	1.0966	2.1845	2.1845	3.1893	3.1893	2.8452	2.8452		1.7673	4.1715	4.1715
H9	1.0966	2.1845	2.1845	3.1893	3.1893	2.8452	2.8452	1.7673		4.1715	4.1715
H10	3.4699	2.2645	3.4043	1.0869	2.1882	2.7767	4.5219	4.1715	4.1715		2.6729
H11	3.4699	3.4043	2.2645	2.1882	1.0869	4.5219	2.7767	4.1715	4.1715	2.6729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.565	C1	C2	O6	127.482
C1	C3	C5	106.565	C1	C3	O7	127.482
C2	C1	C3	104.692	C2	C1	H8	111.176
C2	C1	H9	111.176	C2	C4	C5	111.089
C2	C4	H10	121.339	C3	C1	H8	111.176
C3	C1	H9	111.176	C3	C5	C4	111.089
C3	C5	H11	121.339	C4	C2	O6	125.954
C4	C5	H11	127.572	C5	C3	O7	125.954
C5	C4	H10	127.572	H8	C1	H9	107.499

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

using model chemistry: B97D3/6-311G**

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	-0.235
2	C	0.182
3	C	0.182
4	C	-0.083
5	C	-0.083
6	O	-0.271
7	O	-0.271
8	H	0.170
9	H	0.170
10	H	0.121
11	H	0.121

<r²>	189.789
(<r²>)^1/2	13.776

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

using model chemistry: B97D3/6-311G**

States and conformations

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