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	hartrees
Energy at 0K	-343.359696
Energy at 298.15K	-343.364342
Nuclear repulsion energy	266.556994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3119	2.42
2	A₁	3082	2960	0.03
3	A₁	1845	1772	22.75
4	A₁	1638	1573	4.55
5	A₁	1449	1391	14.46
6	A₁	1254	1204	122.93
7	A₁	1083	1040	14.02
8	A₁	847	814	1.23
9	A₁	574	551	4.38
10	A₁	385	369	15.46
11	A₂	1154	1108	0.00
12	A₂	1014	974	0.00
13	A₂	647	621	0.00
14	A₂	250	240	0.00
15	B₁	3123	2999	0.46
16	B₁	975	936	25.47
17	B₁	814	781	19.82
18	B₁	442	425	0.30
19	B₁	96	92	16.75
20	B₂	3228	3100	1.12
21	B₂	1812	1740	437.35
22	B₂	1355	1301	14.75
23	B₂	1254	1204	0.55
24	B₂	1140	1095	4.24
25	B₂	816	784	2.80
26	B₂	692	665	1.58
27	B₂	522	501	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.092
C2	0.000	1.204	0.149
C3	0.000	-1.204	0.149
C4	0.000	0.672	-1.248
C5	0.000	-0.672	-1.248
O6	0.000	2.377	0.460
O7	0.000	-2.377	0.460
H8	0.882	0.000	1.743
H9	-0.882	0.000	1.743
H10	0.000	1.333	-2.108
H11	0.000	-1.333	-2.108

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5292	1.5292	2.4343	2.4343	2.4596	2.4596	1.0958	1.0958	3.4668	3.4668
C2	1.5292		2.4079	1.4944	2.3392	1.2135	3.5944	2.1832	2.1832	2.2612	3.3959
C3	1.5292	2.4079		2.3392	1.4944	3.5944	1.2135	2.1832	2.1832	3.3959	2.2612
C4	2.4343	1.4944	2.3392		1.3449	2.4127	3.4949	3.1892	3.1892	1.0849	2.1823
C5	2.4343	2.3392	1.4944	1.3449		3.4949	2.4127	3.1892	3.1892	2.1823	1.0849
O6	2.4596	1.2135	3.5944	2.4127	3.4949		4.7539	2.8412	2.8412	2.7724	4.5121
O7	2.4596	3.5944	1.2135	3.4949	2.4127	4.7539		2.8412	2.8412	4.5121	2.7724
H8	1.0958	2.1832	2.1832	3.1892	3.1892	2.8412	2.8412		1.7635	4.1694	4.1694
H9	1.0958	2.1832	2.1832	3.1892	3.1892	2.8412	2.8412	1.7635		4.1694	4.1694
H10	3.4668	2.2612	3.3959	1.0849	2.1823	2.7724	4.5121	4.1694	4.1694		2.6658
H11	3.4668	3.3959	2.2612	2.1823	1.0849	4.5121	2.7724	4.1694	4.1694	2.6658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.233	C1	C2	O6	127.092
C1	C3	C5	107.233	C1	C3	O7	127.092
C2	C1	C3	103.867	C2	C1	H8	111.473
C2	C1	H9	111.473	C2	C4	C5	110.834
C2	C4	H10	121.666	C3	C1	H8	111.473
C3	C1	H9	111.473	C3	C5	C4	110.834
C3	C5	H11	121.666	C4	C2	O6	125.676
C4	C5	H11	127.500	C5	C3	O7	125.676
C5	C4	H10	127.500	H8	C1	H9	107.158

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

using model chemistry: B3LYP/6-31G*

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	-0.450
2	C	0.430
3	C	0.430
4	C	-0.146
5	C	-0.146
6	O	-0.443
7	O	-0.443
8	H	0.210
9	H	0.210
10	H	0.174
11	H	0.174

<r²>	188.905
(<r²>)^1/2	13.744

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

using model chemistry: B3LYP/6-31G*

States and conformations

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