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	hartrees
Energy at 0K	-343.278133
Energy at 298.15K	-343.282669
HF Energy	-343.278133
Nuclear repulsion energy	266.573129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3119	3.67
2	A₁	3019	2973	0.00
3	A₁	1749	1722	26.95
4	A₁	1573	1549	5.25
5	A₁	1383	1361	15.27
6	A₁	1206	1188	104.46
7	A₁	1048	1032	13.43
8	A₁	826	814	2.29
9	A₁	566	557	4.05
10	A₁	377	371	13.15
11	A₂	1117	1100	0.00
12	A₂	985	970	0.00
13	A₂	633	623	0.00
14	A₂	232	229	0.00
15	B₁	3060	3013	0.19
16	B₁	937	923	19.01
17	B₁	785	773	21.01
18	B₁	422	415	0.53
19	B₁	81	80	17.05
20	B₂	3146	3098	2.28
21	B₂	1714	1688	508.81
22	B₂	1310	1290	13.48
23	B₂	1201	1182	1.16
24	B₂	1096	1079	4.01
25	B₂	789	777	5.92
26	B₂	681	670	1.48
27	B₂	515	507	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.089
C2	0.000	1.204	0.149
C3	0.000	-1.204	0.149
C4	0.000	0.673	-1.247
C5	0.000	-0.673	-1.247
O6	0.000	2.378	0.461
O7	0.000	-2.378	0.461
H8	0.882	0.000	1.738
H9	-0.882	0.000	1.738
H10	0.000	1.333	-2.108
H11	0.000	-1.333	-2.108

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5277	1.5277	2.4311	2.4311	2.4597	2.4597	1.0947	1.0947	3.4642	3.4642
C2	1.5277		2.4079	1.4931	2.3391	1.2148	3.5955	2.1800	2.1800	2.2607	3.3956
C3	1.5277	2.4079		2.3391	1.4931	3.5955	1.2148	2.1800	2.1800	3.3956	2.2607
C4	2.4311	1.4931	2.3391		1.3465	2.4128	3.4965	3.1842	3.1842	1.0850	2.1833
C5	2.4311	2.3391	1.4931	1.3465		3.4965	2.4128	3.1842	3.1842	2.1833	1.0850
O6	2.4597	1.2148	3.5955	2.4128	3.4965		4.7560	2.8397	2.8397	2.7732	4.5133
O7	2.4597	3.5955	1.2148	3.4965	2.4128	4.7560		2.8397	2.8397	4.5133	2.7732
H8	1.0947	2.1800	2.1800	3.1842	3.1842	2.8397	2.8397		1.7636	4.1649	4.1649
H9	1.0947	2.1800	2.1800	3.1842	3.1842	2.8397	2.8397	1.7636		4.1649	4.1649
H10	3.4642	2.2607	3.3956	1.0850	2.1833	2.7732	4.5133	4.1649	4.1649		2.6660
H11	3.4642	3.3956	2.2607	2.1833	1.0850	4.5133	2.7732	4.1649	4.1649	2.6660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.174	C1	C2	O6	127.134
C1	C3	C5	107.174	C1	C3	O7	127.134
C2	C1	C3	104.012	C2	C1	H8	111.393
C2	C1	H9	111.393	C2	C4	C5	110.820
C2	C4	H10	121.728	C3	C1	H8	111.393
C3	C1	H9	111.393	C3	C5	C4	110.820
C3	C5	H11	121.728	C4	C2	O6	125.692
C4	C5	H11	127.452	C5	C3	O7	125.692
C5	C4	H10	127.452	H8	C1	H9	107.323

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

using model chemistry: B97D3/aug-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	-0.193
2	C	0.840
3	C	0.840
4	C	-0.512
5	C	-0.512
6	O	-0.741
7	O	-0.741
8	H	0.156
9	H	0.156
10	H	0.353
11	H	0.353

<r²>	189.555
(<r²>)^1/2	13.768

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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