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	hartrees
Energy at 0K	-339.635670
Energy at 298.15K	-339.640337
Nuclear repulsion energy	266.233726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3145	0.01
2	A₁	3025	2975	6.11
3	A₁	1776	1746	5.98
4	A₁	1611	1585	8.16
5	A₁	1389	1366	28.05
6	A₁	1201	1181	114.87
7	A₁	1059	1042	37.75
8	A₁	849	835	1.28
9	A₁	571	561	5.31
10	A₁	368	362	9.30
11	A₂	1160	1141	0.00
12	A₂	1026	1009	0.00
13	A₂	670	659	0.00
14	A₂	269	265	0.00
15	B₁	3069	3019	2.01
16	B₁	962	947	44.37
17	B₁	802	788	21.69
18	B₁	443	435	8.85
19	B₁	101	99	15.47
20	B₂	3173	3121	0.28
21	B₂	1741	1713	245.37
22	B₂	1312	1290	23.44
23	B₂	1219	1199	12.75
24	B₂	1098	1080	0.33
25	B₂	813	800	1.27
26	B₂	694	683	3.87
27	B₂	501	493	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.072
C2	0.000	1.204	0.148
C3	0.000	-1.204	0.148
C4	0.000	0.671	-1.240
C5	0.000	-0.671	-1.240
O6	0.000	2.392	0.464
O7	0.000	-2.392	0.464
H8	0.891	0.000	1.726
H9	-0.891	0.000	1.726
H10	0.000	1.333	-2.106
H11	0.000	-1.333	-2.106

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5174	1.5174	2.4071	2.4071	2.4683	2.4683	1.1053	1.1053	3.4466	3.4466
C2	1.5174		2.4071	1.4861	2.3325	1.2300	3.6097	2.1757	2.1757	2.2581	3.3936
C3	1.5174	2.4071		2.3325	1.4861	3.6097	1.2300	2.1757	2.1757	3.3936	2.2581
C4	2.4071	1.4861	2.3325		1.3427	2.4215	3.5054	3.1688	3.1688	1.0905	2.1838
C5	2.4071	2.3325	1.4861	1.3427		3.5054	2.4215	3.1688	3.1688	2.1838	1.0905
O6	2.4683	1.2300	3.6097	2.4215	3.5054		4.7845	2.8478	2.8478	2.7802	4.5260
O7	2.4683	3.6097	1.2300	3.5054	2.4215	4.7845		2.8478	2.8478	4.5260	2.7802
H8	1.1053	2.1757	2.1757	3.1688	3.1688	2.8478	2.8478		1.7816	4.1546	4.1546
H9	1.1053	2.1757	2.1757	3.1688	3.1688	2.8478	2.8478	1.7816		4.1546	4.1546
H10	3.4466	2.2581	3.3936	1.0905	2.1838	2.7802	4.5260	4.1546	4.1546		2.6660
H11	3.4466	3.3936	2.2581	2.1838	1.0905	4.5260	2.7802	4.1546	4.1546	2.6660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.530	C1	C2	O6	127.592
C1	C3	C5	106.530	C1	C3	O7	127.592
C2	C1	C3	104.969	C2	C1	H8	111.134
C2	C1	H9	111.134	C2	C4	C5	110.985
C2	C4	H10	121.664	C3	C1	H8	111.134
C3	C1	H9	111.134	C3	C5	C4	110.985
C3	C5	H11	121.664	C4	C2	O6	125.877
C4	C5	H11	127.351	C5	C3	O7	125.877
C5	C4	H10	127.351	H8	C1	H9	107.395

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

using model chemistry: LSDA/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	-0.587
2	C	0.353
3	C	0.353
4	C	-0.211
5	C	-0.211
6	O	-0.387
7	O	-0.387
8	H	0.293
9	H	0.293
10	H	0.246
11	H	0.246

<r²>	189.339
(<r²>)^1/2	13.760

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

using model chemistry: LSDA/3-21G

States and conformations

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