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	hartrees
Energy at 0K	-343.348978
Energy at 298.15K	-343.353669
Nuclear repulsion energy	268.185853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3104	0.88
2	A₁	3076	2958	0.48
3	A₁	1837	1766	27.51
4	A₁	1634	1571	5.49
5	A₁	1405	1351	18.08
6	A₁	1255	1207	120.92
7	A₁	1072	1030	12.21
8	A₁	855	822	2.05
9	A₁	578	556	3.97
10	A₁	389	374	15.59
11	A₂	1140	1096	0.00
12	A₂	1023	984	0.00
13	A₂	654	629	0.00
14	A₂	245	236	0.00
15	B₁	3119	2999	0.01
16	B₁	965	928	26.22
17	B₁	806	775	20.99
18	B₁	436	419	0.64
19	B₁	90	87	16.98
20	B₂	3206	3083	0.55
21	B₂	1803	1734	506.35
22	B₂	1345	1293	16.93
23	B₂	1235	1187	1.13
24	B₂	1136	1093	3.03
25	B₂	822	790	3.62
26	B₂	694	667	1.67
27	B₂	527	507	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.084
C2	0.000	1.196	0.149
C3	0.000	-1.196	0.149
C4	0.000	0.669	-1.242
C5	0.000	-0.669	-1.242
O6	0.000	2.360	0.459
O7	0.000	-2.360	0.459
H8	0.879	0.000	1.732
H9	-0.879	0.000	1.732
H10	0.000	1.327	-2.101
H11	0.000	-1.327	-2.101

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5178	1.5178	2.4201	2.4201	2.4419	2.4419	1.0916	1.0916	3.4499	3.4499
C2	1.5178		2.3918	1.4878	2.3264	1.2049	3.5698	2.1693	2.1693	2.2539	3.3802
C3	1.5178	2.3918		2.3264	1.4878	3.5698	1.2049	2.1693	2.1693	3.3802	2.2539
C4	2.4201	1.4878	2.3264		1.3372	2.3988	3.4738	3.1718	3.1718	1.0819	2.1721
C5	2.4201	2.3264	1.4878	1.3372		3.4738	2.3988	3.1718	3.1718	2.1721	1.0819
O6	2.4419	1.2049	3.5698	2.3988	3.4738		4.7209	2.8221	2.8221	2.7604	4.4882
O7	2.4419	3.5698	1.2049	3.4738	2.3988	4.7209		2.8221	2.8221	4.4882	2.7604
H8	1.0916	2.1693	2.1693	3.1718	3.1718	2.8221	2.8221		1.7578	4.1494	4.1494
H9	1.0916	2.1693	2.1693	3.1718	3.1718	2.8221	2.8221	1.7578		4.1494	4.1494
H10	3.4499	2.2539	3.3802	1.0819	2.1721	2.7604	4.4882	4.1494	4.1494		2.6530
H11	3.4499	3.3802	2.2539	2.1721	1.0819	4.4882	2.7604	4.1494	4.1494	2.6530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.250	C1	C2	O6	127.115
C1	C3	C5	107.250	C1	C3	O7	127.115
C2	C1	C3	103.983	C2	C1	H8	111.421
C2	C1	H9	111.421	C2	C4	C5	110.758
C2	C4	H10	121.788	C3	C1	H8	111.421
C3	C1	H9	111.421	C3	C5	C4	110.758
C3	C5	H11	121.788	C4	C2	O6	125.634
C4	C5	H11	127.454	C5	C3	O7	125.634
C5	C4	H10	127.454	H8	C1	H9	107.247

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.174
2	C	0.202
3	C	0.202
4	C	-0.126
5	C	-0.126
6	O	-0.250
7	O	-0.250
8	H	0.122
9	H	0.122
10	H	0.139
11	H	0.139

<r²>	187.103
(<r²>)^1/2	13.679

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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