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	hartrees
Energy at 0K	-341.332024
Energy at 298.15K	-341.336805
Nuclear repulsion energy	265.508210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	3153	0.63
2	A₁	3098	2978	1.48
3	A₁	1796	1726	9.69
4	A₁	1641	1578	4.79
5	A₁	1454	1397	23.29
6	A₁	1215	1168	100.39
7	A₁	1098	1055	50.14
8	A₁	840	808	2.00
9	A₁	577	554	5.67
10	A₁	374	360	11.51
11	A₂	1210	1163	0.00
12	A₂	1068	1027	0.00
13	A₂	686	659	0.00
14	A₂	281	271	0.00
15	B₁	3144	3022	0.15
16	B₁	994	955	47.32
17	B₁	835	802	25.62
18	B₁	461	443	4.88
19	B₁	104	100	15.63
20	B₂	3255	3128	0.00
21	B₂	1760	1692	283.89
22	B₂	1361	1308	18.58
23	B₂	1276	1226	7.03
24	B₂	1110	1067	2.21
25	B₂	816	784	1.38
26	B₂	702	675	2.25
27	B₂	513	494	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.084
C2	0.000	1.210	0.149
C3	0.000	-1.210	0.149
C4	0.000	0.671	-1.247
C5	0.000	-0.671	-1.247
O6	0.000	2.398	0.465
O7	0.000	-2.398	0.465
H8	0.887	0.000	1.728
H9	-0.887	0.000	1.728
H10	0.000	1.322	-2.110
H11	0.000	-1.322	-2.110

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5286	1.5286	2.4255	2.4255	2.4763	2.4763	1.0963	1.0963	3.4564	3.4564
C2	1.5286		2.4194	1.4967	2.3422	1.2291	3.6211	2.1776	2.1776	2.2617	3.3933
C3	1.5286	2.4194		2.3422	1.4967	3.6211	1.2291	2.1776	2.1776	3.3933	2.2617
C4	2.4255	1.4967	2.3422		1.3416	2.4316	3.5137	3.1758	3.1758	1.0811	2.1719
C5	2.4255	2.3422	1.4967	1.3416		3.5137	2.4316	3.1758	3.1758	2.1719	1.0811
O6	2.4763	1.2291	3.6211	2.4316	3.5137		4.7953	2.8514	2.8514	2.7899	4.5240
O7	2.4763	3.6211	1.2291	3.5137	2.4316	4.7953		2.8514	2.8514	4.5240	2.7899
H8	1.0963	2.1776	2.1776	3.1758	3.1758	2.8514	2.8514		1.7747	4.1545	4.1545
H9	1.0963	2.1776	2.1776	3.1758	3.1758	2.8514	2.8514	1.7747		4.1545	4.1545
H10	3.4564	2.2617	3.3933	1.0811	2.1719	2.7899	4.5240	4.1545	4.1545		2.6449
H11	3.4564	3.3933	2.2617	2.1719	1.0811	4.5240	2.7899	4.1545	4.1545	2.6449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.583	C1	C2	O6	127.439
C1	C3	C5	106.583	C1	C3	O7	127.439
C2	C1	C3	104.626	C2	C1	H8	111.038
C2	C1	H9	111.038	C2	C4	C5	111.104
C2	C4	H10	121.825	C3	C1	H8	111.038
C3	C1	H9	111.038	C3	C5	C4	111.104
C3	C5	H11	121.825	C4	C2	O6	125.978
C4	C5	H11	127.071	C5	C3	O7	125.978
C5	C4	H10	127.071	H8	C1	H9	108.083

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

using model chemistry: B3PW91/3-21G

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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Number	Element	Mulliken
1	C	-0.590
2	C	0.421
3	C	0.421
4	C	-0.232
5	C	-0.232
6	O	-0.446
7	O	-0.446
8	H	0.293
9	H	0.293
10	H	0.258
11	H	0.258

<r²>	190.545
(<r²>)^1/2	13.804

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

using model chemistry: B3PW91/3-21G

States and conformations

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