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	hartrees
Energy at 0K	-343.361464
Energy at 298.15K	-343.366168
Nuclear repulsion energy	268.249664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3108	0.90
2	A₁	3095	2961	0.26
3	A₁	1867	1786	27.15
4	A₁	1650	1579	5.41
5	A₁	1415	1354	19.73
6	A₁	1266	1211	129.81
7	A₁	1074	1027	13.58
8	A₁	860	823	1.74
9	A₁	581	556	4.56
10	A₁	393	376	16.21
11	A₂	1148	1098	0.00
12	A₂	1024	980	0.00
13	A₂	656	628	0.00
14	A₂	246	235	0.00
15	B₁	3142	3006	0.04
16	B₁	972	930	30.25
17	B₁	810	775	22.72
18	B₁	439	420	0.92
19	B₁	88	84	17.19
20	B₂	3227	3087	0.68
21	B₂	1834	1755	517.36
22	B₂	1347	1289	17.55
23	B₂	1247	1193	1.35
24	B₂	1141	1092	3.41
25	B₂	830	794	2.60
26	B₂	697	667	1.94
27	B₂	528	506	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.083
C2	0.000	1.197	0.150
C3	0.000	-1.197	0.150
C4	0.000	0.669	-1.242
C5	0.000	-0.669	-1.242
O6	0.000	2.359	0.459
O7	0.000	-2.359	0.459
H8	0.880	0.000	1.730
H9	-0.880	0.000	1.730
H10	0.000	1.328	-2.100
H11	0.000	-1.328	-2.100

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5178	1.5178	2.4197	2.4197	2.4404	2.4404	1.0920	1.0920	3.4495	3.4495
C2	1.5178		2.3940	1.4890	2.3280	1.2026	3.5696	2.1685	2.1685	2.2540	3.3825
C3	1.5178	2.3940		2.3280	1.4890	3.5696	1.2026	2.1685	2.1685	3.3825	2.2540
C4	2.4197	1.4890	2.3280		1.3376	2.3983	3.4732	3.1706	3.1706	1.0822	2.1738
C5	2.4197	2.3280	1.4890	1.3376		3.4732	2.3983	3.1706	3.1706	2.1738	1.0822
O6	2.4404	1.2026	3.5696	2.3983	3.4732		4.7184	2.8204	2.8204	2.7591	4.4887
O7	2.4404	3.5696	1.2026	3.4732	2.3983	4.7184		2.8204	2.8204	4.4887	2.7591
H8	1.0920	2.1685	2.1685	3.1706	3.1706	2.8204	2.8204		1.7604	4.1480	4.1480
H9	1.0920	2.1685	2.1685	3.1706	3.1706	2.8204	2.8204	1.7604		4.1480	4.1480
H10	3.4495	2.2540	3.3825	1.0822	2.1738	2.7591	4.4887	4.1480	4.1480		2.6569
H11	3.4495	3.3825	2.2540	2.1738	1.0822	4.4887	2.7591	4.1480	4.1480	2.6569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.164	C1	C2	O6	127.165
C1	C3	C5	107.164	C1	C3	O7	127.165
C2	C1	C3	104.118	C2	C1	H8	111.338
C2	C1	H9	111.338	C2	C4	C5	110.776
C2	C4	H10	121.671	C3	C1	H8	111.338
C3	C1	H9	111.338	C3	C5	C4	110.776
C3	C5	H11	121.671	C4	C2	O6	125.670
C4	C5	H11	127.552	C5	C3	O7	125.670
C5	C4	H10	127.552	H8	C1	H9	107.430

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

using model chemistry: mPW1PW91/6-311G**

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	-0.284
2	C	0.208
3	C	0.208
4	C	-0.105
5	C	-0.105
6	O	-0.291
7	O	-0.291
8	H	0.191
9	H	0.191
10	H	0.140
11	H	0.140

<r²>	187.008
(<r²>)^1/2	13.675

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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