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	hartrees
Energy at 0K	-343.501954
Energy at 298.15K	-343.506639
HF Energy	-343.501954
Nuclear repulsion energy	267.716393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3102	1.02
2	A₁	3067	2952	0.19
3	A₁	1816	1748	29.59
4	A₁	1624	1563	4.97
5	A₁	1419	1366	17.22
6	A₁	1243	1196	113.72
7	A₁	1077	1037	13.51
8	A₁	846	814	2.50
9	A₁	578	556	4.20
10	A₁	388	373	15.92
11	A₂	1145	1102	0.00
12	A₂	1024	986	0.00
13	A₂	654	630	0.00
14	A₂	249	239	0.00
15	B₁	3106	2990	0.02
16	B₁	970	933	23.47
17	B₁	810	779	22.58
18	B₁	442	425	0.38
19	B₁	93	90	17.48
20	B₂	3202	3082	0.63
21	B₂	1781	1715	530.53
22	B₂	1349	1298	15.47
23	B₂	1239	1193	0.81
24	B₂	1132	1090	4.23
25	B₂	813	782	4.63
26	B₂	694	668	1.30
27	B₂	528	508	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.088
C2	0.000	1.204	0.151
C3	0.000	-1.204	0.151
C4	0.000	0.669	-1.246
C5	0.000	-0.669	-1.246
O6	0.000	2.366	0.459
O7	0.000	-2.366	0.459
H8	0.880	0.000	1.733
H9	-0.880	0.000	1.733
H10	0.000	1.327	-2.104
H11	0.000	-1.327	-2.104

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5260	1.5260	2.4283	2.4283	2.4485	2.4485	1.0905	1.0905	3.4568	3.4568
C2	1.5260		2.4083	1.4960	2.3366	1.2023	3.5837	2.1740	2.1740	2.2579	3.3897
C3	1.5260	2.4083		2.3366	1.4960	3.5837	1.2023	2.1740	2.1740	3.3897	2.2579
C4	2.4283	1.4960	2.3366		1.3378	2.4060	3.4813	3.1772	3.1772	1.0810	2.1723
C5	2.4283	2.3366	1.4960	1.3378		3.4813	2.4060	3.1772	3.1772	2.1723	1.0810
O6	2.4485	1.2023	3.5837	2.4060	3.4813		4.7325	2.8276	2.8276	2.7655	4.4953
O7	2.4485	3.5837	1.2023	3.4813	2.4060	4.7325		2.8276	2.8276	4.4953	2.7655
H8	1.0905	2.1740	2.1740	3.1772	3.1772	2.8276	2.8276		1.7593	4.1537	4.1537
H9	1.0905	2.1740	2.1740	3.1772	3.1772	2.8276	2.8276	1.7593		4.1537	4.1537
H10	3.4568	2.2579	3.3897	1.0810	2.1723	2.7655	4.4953	4.1537	4.1537		2.6539
H11	3.4568	3.3897	2.2579	2.1723	1.0810	4.4953	2.7655	4.1537	4.1537	2.6539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.933	C1	C2	O6	127.248
C1	C3	C5	106.933	C1	C3	O7	127.248
C2	C1	C3	104.203	C2	C1	H8	111.287
C2	C1	H9	111.287	C2	C4	C5	110.966
C2	C4	H10	121.535	C3	C1	H8	111.287
C3	C1	H9	111.287	C3	C5	C4	110.966
C3	C5	H11	121.535	C4	C2	O6	125.819
C4	C5	H11	127.499	C5	C3	O7	125.819
C5	C4	H10	127.499	H8	C1	H9	107.543

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.059
2	C	0.153
3	C	0.153
4	C	-0.119
5	C	-0.119
6	O	-0.258
7	O	-0.258
8	H	0.100
9	H	0.100
10	H	0.154
11	H	0.154

<r²>	188.164
(<r²>)^1/2	13.717

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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