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	hartrees
Energy at 0K	-342.370865
Energy at 298.15K	-342.375545
Nuclear repulsion energy	266.747324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3097	0.91
2	A₁	3113	2947	0.07
3	A₁	1906	1804	19.81
4	A₁	1681	1591	2.77
5	A₁	1484	1404	17.56
6	A₁	1305	1235	120.48
7	A₁	1106	1046	10.99
8	A₁	871	824	1.32
9	A₁	586	555	3.87
10	A₁	394	373	18.98
11	A₂	1176	1113	0.00
12	A₂	974	922	0.00
13	A₂	639	605	0.00
14	A₂	243	230	0.00
15	B₁	3163	2994	0.19
16	B₁	993	940	22.77
17	B₁	798	756	33.79
18	B₁	447	423	0.14
19	B₁	87	82	16.19
20	B₂	3252	3078	0.14
21	B₂	1874	1774	336.45
22	B₂	1385	1311	10.83
23	B₂	1294	1224	0.86
24	B₂	1191	1127	0.35
25	B₂	849	804	1.95
26	B₂	706	668	1.05
27	B₂	531	502	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.091
C2	0.000	1.200	0.149
C3	0.000	-1.200	0.149
C4	0.000	0.672	-1.251
C5	0.000	-0.672	-1.251
O6	0.000	2.371	0.464
O7	0.000	-2.371	0.464
H8	0.885	0.000	1.738
H9	-0.885	0.000	1.738
H10	0.000	1.334	-2.112
H11	0.000	-1.334	-2.112

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5248	1.5248	2.4361	2.4361	2.4529	2.4529	1.0963	1.0963	3.4695	3.4695
C2	1.5248		2.3993	1.4967	2.3373	1.2133	3.5850	2.1786	2.1786	2.2656	3.3960
C3	1.5248	2.3993		2.3373	1.4967	3.5850	1.2133	2.1786	2.1786	3.3960	2.2656
C4	2.4361	1.4967	2.3373		1.3433	2.4147	3.4931	3.1890	3.1890	1.0862	2.1824
C5	2.4361	2.3373	1.4967	1.3433		3.4931	2.4147	3.1890	3.1890	2.1824	1.0862
O6	2.4529	1.2133	3.5850	2.4147	3.4931		4.7430	2.8338	2.8338	2.7775	4.5128
O7	2.4529	3.5850	1.2133	3.4931	2.4147	4.7430		2.8338	2.8338	4.5128	2.7775
H8	1.0963	2.1786	2.1786	3.1890	3.1890	2.8338	2.8338		1.7692	4.1698	4.1698
H9	1.0963	2.1786	2.1786	3.1890	3.1890	2.8338	2.8338	1.7692		4.1698	4.1698
H10	3.4695	2.2656	3.3960	1.0862	2.1824	2.7775	4.5128	4.1698	4.1698		2.6672
H11	3.4695	3.3960	2.2656	2.1824	1.0862	4.5128	2.7775	4.1698	4.1698	2.6672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.460	C1	C2	O6	126.855
C1	C3	C5	107.460	C1	C3	O7	126.855
C2	C1	C3	103.764	C2	C1	H8	111.385
C2	C1	H9	111.385	C2	C4	C5	110.658
C2	C4	H10	121.794	C3	C1	H8	111.385
C3	C1	H9	111.385	C3	C5	C4	110.658
C3	C5	H11	121.794	C4	C2	O6	125.685
C4	C5	H11	127.548	C5	C3	O7	125.685
C5	C4	H10	127.548	H8	C1	H9	107.586

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

using model chemistry: CCD/6-31G*

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

using model chemistry: CCD/6-31G*

States and conformations

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