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	hartrees
Energy at 0K	-343.383408
Energy at 298.15K	-343.388073
Nuclear repulsion energy	266.437202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3131	1.41
2	A₁	3066	2974	0.08
3	A₁	1835	1780	24.88
4	A₁	1632	1583	4.83
5	A₁	1384	1343	17.07
6	A₁	1247	1209	124.99
7	A₁	1053	1021	12.18
8	A₁	850	824	1.37
9	A₁	573	556	4.17
10	A₁	386	374	14.05
11	A₂	1129	1095	0.00
12	A₂	1015	985	0.00
13	A₂	650	631	0.00
14	A₂	250	242	0.00
15	B₁	3110	3017	0.12
16	B₁	958	930	24.07
17	B₁	804	780	15.17
18	B₁	440	426	0.60
19	B₁	93	90	15.42
20	B₂	3205	3109	0.91
21	B₂	1803	1749	453.84
22	B₂	1330	1290	15.86
23	B₂	1224	1187	0.48
24	B₂	1124	1090	3.04
25	B₂	815	790	2.64
26	B₂	691	670	2.02
27	B₂	522	506	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.090
C2	0.000	1.205	0.150
C3	0.000	-1.205	0.150
C4	0.000	0.674	-1.249
C5	0.000	-0.674	-1.249
O6	0.000	2.376	0.461
O7	0.000	-2.376	0.461
H8	0.886	0.000	1.745
H9	-0.886	0.000	1.745
H10	0.000	1.338	-2.114
H11	0.000	-1.338	-2.114

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5281	1.5281	2.4341	2.4341	2.4582	2.4582	1.1017	1.1017	3.4730	3.4730
C2	1.5281		2.4093	1.4963	2.3420	1.2120	3.5943	2.1863	2.1863	2.2687	3.4051
C3	1.5281	2.4093		2.3420	1.4963	3.5943	1.2120	2.1863	2.1863	3.4051	2.2687
C4	2.4341	1.4963	2.3420		1.3472	2.4126	3.4962	3.1940	3.1940	1.0914	2.1901
C5	2.4341	2.3420	1.4963	1.3472		3.4962	2.4126	3.1940	3.1940	2.1901	1.0914
O6	2.4582	1.2120	3.5943	2.4126	3.4962		4.7524	2.8427	2.8427	2.7766	4.5196
O7	2.4582	3.5943	1.2120	3.4962	2.4126	4.7524		2.8427	2.8427	4.5196	2.7766
H8	1.1017	2.1863	2.1863	3.1940	3.1940	2.8427	2.8427		1.7721	4.1799	4.1799
H9	1.1017	2.1863	2.1863	3.1940	3.1940	2.8427	2.8427	1.7721		4.1799	4.1799
H10	3.4730	2.2687	3.4051	1.0914	2.1901	2.7766	4.5196	4.1799	4.1799		2.6760
H11	3.4730	3.4051	2.2687	2.1901	1.0914	4.5196	2.7766	4.1799	4.1799	2.6760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.180	C1	C2	O6	127.193
C1	C3	C5	107.180	C1	C3	O7	127.193
C2	C1	C3	104.065	C2	C1	H8	111.446
C2	C1	H9	111.446	C2	C4	C5	110.788
C2	C4	H10	121.713	C3	C1	H8	111.446
C3	C1	H9	111.446	C3	C5	C4	110.788
C3	C5	H11	121.713	C4	C2	O6	125.628
C4	C5	H11	127.500	C5	C3	O7	125.628
C5	C4	H10	127.500	H8	C1	H9	107.076

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

using model chemistry: B3LYP/cc-pVDZ

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	0.025
2	C	0.050
3	C	0.050
4	C	0.040
5	C	0.040
6	O	-0.183
7	O	-0.183
8	H	0.073
9	H	0.073
10	H	0.007
11	H	0.007

<r²>	189.094
(<r²>)^1/2	13.751

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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