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	hartrees
Energy at 0K	-340.038338
Energy at 298.15K	-340.043262
Nuclear repulsion energy	265.784105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3353	3120	0.59
2	A₁	3184	2962	0.29
3	A₁	1887	1756	11.54
4	A₁	1717	1598	1.46
5	A₁	1542	1435	19.50
6	A₁	1257	1170	94.07
7	A₁	1144	1065	57.06
8	A₁	849	790	2.71
9	A₁	597	555	5.79
10	A₁	390	362	15.39
11	A₂	1262	1174	0.00
12	A₂	1091	1016	0.00
13	A₂	704	655	0.00
14	A₂	293	273	0.00
15	B₁	3229	3005	0.01
16	B₁	1045	972	40.65
17	B₁	861	801	37.66
18	B₁	484	450	1.38
19	B₁	107	99	15.39
20	B₂	3327	3096	0.01
21	B₂	1845	1717	276.69
22	B₂	1423	1324	14.41
23	B₂	1347	1254	3.43
24	B₂	1153	1073	1.45
25	B₂	834	776	1.53
26	B₂	723	673	1.07
27	B₂	533	496	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.093
C2	0.000	1.210	0.151
C3	0.000	-1.210	0.151
C4	0.000	0.666	-1.253
C5	0.000	-0.666	-1.253
O6	0.000	2.390	0.464
O7	0.000	-2.390	0.464
H8	0.885	0.000	1.729
H9	-0.885	0.000	1.729
H10	0.000	1.314	-2.112
H11	0.000	-1.314	-2.112

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5331	1.5331	2.4385	2.4385	2.4711	2.4711	1.0898	1.0898	3.4639	3.4639
C2	1.5331		2.4193	1.5052	2.3431	1.2210	3.6130	2.1762	2.1762	2.2653	3.3899
C3	1.5331	2.4193		2.3431	1.5052	3.6130	1.2210	2.1762	2.1762	3.3899	2.2653
C4	2.4385	1.5052	2.3431		1.3329	2.4326	3.5054	3.1807	3.1807	1.0761	2.1591
C5	2.4385	2.3431	1.5052	1.3329		3.5054	2.4326	3.1807	3.1807	2.1591	1.0761
O6	2.4711	1.2210	3.6130	2.4326	3.5054		4.7795	2.8449	2.8449	2.7915	4.5119
O7	2.4711	3.6130	1.2210	3.5054	2.4326	4.7795		2.8449	2.8449	4.5119	2.7915
H8	1.0898	2.1762	2.1762	3.1807	3.1807	2.8449	2.8449		1.7701	4.1547	4.1547
H9	1.0898	2.1762	2.1762	3.1807	3.1807	2.8449	2.8449	1.7701		4.1547	4.1547
H10	3.4639	2.2653	3.3899	1.0761	2.1591	2.7915	4.5119	4.1547	4.1547		2.6288
H11	3.4639	3.3899	2.2653	2.1591	1.0761	4.5119	2.7915	4.1547	4.1547	2.6288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.754	C1	C2	O6	127.229
C1	C3	C5	106.754	C1	C3	O7	127.229
C2	C1	C3	104.184	C2	C1	H8	111.007
C2	C1	H9	111.007	C2	C4	C5	111.155
C2	C4	H10	121.822	C3	C1	H8	111.007
C3	C1	H9	111.007	C3	C5	C4	111.155
C3	C5	H11	121.822	C4	C2	O6	126.017
C4	C5	H11	127.023	C5	C3	O7	126.017
C5	C4	H10	127.023	H8	C1	H9	108.611

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

using model chemistry: CID/3-21G*

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

using model chemistry: CID/3-21G*

States and conformations

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