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	hartrees
Energy at 0K	-343.168762
Energy at 298.15K	-343.173264
HF Energy	-343.168762
Nuclear repulsion energy	265.436578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3132	4.38
2	A₁	3029	2977	0.00
3	A₁	1757	1727	26.61
4	A₁	1576	1549	4.99
5	A₁	1389	1365	17.00
6	A₁	1215	1194	107.14
7	A₁	1054	1035	14.03
8	A₁	828	814	1.71
9	A₁	563	554	4.32
10	A₁	375	369	13.59
11	A₂	1117	1098	0.00
12	A₂	971	954	0.00
13	A₂	624	613	0.00
14	A₂	234	230	0.00
15	B₁	3076	3023	0.16
16	B₁	936	920	20.45
17	B₁	781	768	24.08
18	B₁	421	414	0.85
19	B₁	85	84	18.30
20	B₂	3166	3111	2.26
21	B₂	1724	1694	516.68
22	B₂	1313	1291	13.26
23	B₂	1208	1187	1.34
24	B₂	1104	1085	5.15
25	B₂	793	780	4.81
26	B₂	677	666	1.70
27	B₂	512	503	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.093
C2	0.000	1.206	0.149
C3	0.000	-1.206	0.149
C4	0.000	0.678	-1.252
C5	0.000	-0.678	-1.252
O6	0.000	2.388	0.464
O7	0.000	-2.388	0.464
H8	0.885	0.000	1.744
H9	-0.885	0.000	1.744
H10	0.000	1.340	-2.115
H11	0.000	-1.340	-2.115

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5321	1.5321	2.4407	2.4407	2.4700	2.4700	1.0986	1.0986	3.4769	3.4769
C2	1.5321		2.4127	1.4967	2.3472	1.2235	3.6086	2.1872	2.1872	2.2677	3.4072
C3	1.5321	2.4127		2.3472	1.4967	3.6086	1.2235	2.1872	2.1872	3.4072	2.2677
C4	2.4407	1.4967	2.3472		1.3551	2.4227	3.5133	3.1962	3.1962	1.0885	2.1947
C5	2.4407	2.3472	1.4967	1.3551		3.5133	2.4227	3.1962	3.1962	2.1947	1.0885
O6	2.4700	1.2235	3.6086	2.4227	3.5133		4.7770	2.8508	2.8508	2.7838	4.5336
O7	2.4700	3.6086	1.2235	3.5133	2.4227	4.7770		2.8508	2.8508	4.5336	2.7838
H8	1.0986	2.1872	2.1872	3.1962	3.1962	2.8508	2.8508		1.7702	4.1799	4.1799
H9	1.0986	2.1872	2.1872	3.1962	3.1962	2.8508	2.8508	1.7702		4.1799	4.1799
H10	3.4769	2.2677	3.4072	1.0885	2.1947	2.7838	4.5336	4.1799	4.1799		2.6803
H11	3.4769	3.4072	2.2677	2.1947	1.0885	4.5336	2.7838	4.1799	4.1799	2.6803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.827	C1	C2	O6	127.285
C1	C3	C5	106.827	C1	C3	O7	127.285
C2	C1	C3	104.475	C2	C1	H8	111.240
C2	C1	H9	111.240	C2	C4	C5	110.936
C2	C4	H10	121.481	C3	C1	H8	111.240
C3	C1	H9	111.240	C3	C5	C4	110.936
C3	C5	H11	121.481	C4	C2	O6	125.889
C4	C5	H11	127.583	C5	C3	O7	125.889
C5	C4	H10	127.583	H8	C1	H9	107.460

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

using model chemistry: B97D3/6-31+G**

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	-0.103
2	C	0.008
3	C	0.008
4	C	0.082
5	C	0.082
6	O	-0.418
7	O	-0.418
8	H	0.211
9	H	0.211
10	H	0.168
11	H	0.168

<r²>	191.081
(<r²>)^1/2	13.823

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

using model chemistry: B97D3/6-31+G**

States and conformations

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