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	hartrees
Energy at 0K	-343.283860
Energy at 298.15K	-343.288338
Nuclear repulsion energy	264.099992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3139	3144	4.29
2	A₁	2983	2988	0.02
3	A₁	1738	1740	18.72
4	A₁	1561	1563	4.41
5	A₁	1343	1345	12.99
6	A₁	1186	1188	114.77
7	A₁	1020	1022	15.46
8	A₁	815	816	1.18
9	A₁	552	553	4.25
10	A₁	369	370	10.49
11	A₂	1090	1092	0.00
12	A₂	980	982	0.00
13	A₂	624	625	0.00
14	A₂	238	238	0.00
15	B₁	3022	3027	0.65
16	B₁	922	923	19.27
17	B₁	780	782	12.16
18	B₁	423	424	0.96
19	B₁	89	90	13.82
20	B₂	3117	3122	2.64
21	B₂	1708	1710	379.24
22	B₂	1284	1286	12.90
23	B₂	1172	1174	1.03
24	B₂	1073	1075	2.92
25	B₂	776	777	3.50
26	B₂	669	670	2.22
27	B₂	504	504	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.099
C2	0.000	1.216	0.150
C3	0.000	-1.216	0.150
C4	0.000	0.680	-1.255
C5	0.000	-0.680	-1.255
O6	0.000	2.402	0.463
O7	0.000	-2.402	0.463
H8	0.891	0.000	1.760
H9	-0.891	0.000	1.760
H10	0.000	1.348	-2.127
H11	0.000	-1.348	-2.127

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5424	1.5424	2.4504	2.4504	2.4845	2.4845	1.1093	1.1093	3.4965	3.4965
C2	1.5424		2.4327	1.5047	2.3603	1.2257	3.6314	2.2053	2.2053	2.2814	3.4299
C3	1.5424	2.4327		2.3603	1.5047	3.6314	1.2257	2.2053	2.2053	3.4299	2.2814
C4	2.4504	1.5047	2.3603		1.3594	2.4323	3.5278	3.2167	3.2167	1.0986	2.2073
C5	2.4504	2.3603	1.5047	1.3594		3.5278	2.4323	3.2167	3.2167	2.2073	1.0986
O6	2.4845	1.2257	3.6314	2.4323	3.5278		4.8032	2.8713	2.8713	2.7957	4.5571
O7	2.4845	3.6314	1.2257	3.5278	2.4323	4.8032		2.8713	2.8713	4.5571	2.7957
H8	1.1093	2.2053	2.2053	3.2167	3.2167	2.8713	2.8713		1.7819	4.2095	4.2095
H9	1.1093	2.2053	2.2053	3.2167	3.2167	2.8713	2.8713	1.7819		4.2095	4.2095
H10	3.4965	2.2814	3.4299	1.0986	2.2073	2.7957	4.5571	4.2095	4.2095		2.6963
H11	3.4965	3.4299	2.2814	2.2073	1.0986	4.5571	2.7957	4.2095	4.2095	2.6963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.053	C1	C2	O6	127.302
C1	C3	C5	107.053	C1	C3	O7	127.302
C2	C1	C3	104.105	C2	C1	H8	111.491
C2	C1	H9	111.491	C2	C4	C5	110.894
C2	C4	H10	121.626	C3	C1	H8	111.491
C3	C1	H9	111.491	C3	C5	C4	110.894
C3	C5	H11	121.626	C4	C2	O6	125.645
C4	C5	H11	127.480	C5	C3	O7	125.645
C5	C4	H10	127.480	H8	C1	H9	106.866

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

using model chemistry: BLYP/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	0.051
2	C	0.024
3	C	0.024
4	C	0.067
5	C	0.067
6	O	-0.155
7	O	-0.155
8	H	0.055
9	H	0.055
10	H	-0.017
11	H	-0.017

<r²>	192.092
(<r²>)^1/2	13.860

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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