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	hartrees
Energy at 0K	-343.408834
Energy at 298.15K	-343.413484
Nuclear repulsion energy	266.502724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3131	0.87
2	A₁	3070	2979	0.22
3	A₁	1806	1753	32.84
4	A₁	1620	1572	6.09
5	A₁	1402	1360	18.15
6	A₁	1247	1210	106.54
7	A₁	1064	1033	10.31
8	A₁	849	824	2.07
9	A₁	574	557	4.03
10	A₁	386	374	16.95
11	A₂	1126	1093	0.00
12	A₂	990	961	0.00
13	A₂	644	624	0.00
14	A₂	244	236	0.00
15	B₁	3116	3024	0.03
16	B₁	955	927	20.39
17	B₁	795	772	23.43
18	B₁	435	422	0.39
19	B₁	90	87	18.28
20	B₂	3205	3110	0.51
21	B₂	1771	1719	550.71
22	B₂	1331	1292	15.08
23	B₂	1219	1183	0.34
24	B₂	1130	1096	4.22
25	B₂	813	788	3.86
26	B₂	689	668	1.46
27	B₂	522	507	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.093
C2	0.000	1.201	0.150
C3	0.000	-1.201	0.150
C4	0.000	0.674	-1.249
C5	0.000	-0.674	-1.249
O6	0.000	2.375	0.462
O7	0.000	-2.375	0.462
H8	0.886	0.000	1.742
H9	-0.886	0.000	1.742
H10	0.000	1.337	-2.114
H11	0.000	-1.337	-2.114

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5273	1.5273	2.4370	2.4370	2.4569	2.4569	1.0984	1.0984	3.4742	3.4742
C2	1.5273		2.4028	1.4950	2.3398	1.2139	3.5895	2.1826	2.1826	2.2676	3.4013
C3	1.5273	2.4028		2.3398	1.4950	3.5895	1.2139	2.1826	2.1826	3.4013	2.2676
C4	2.4370	1.4950	2.3398		1.3482	2.4122	3.4959	3.1918	3.1918	1.0897	2.1894
C5	2.4370	2.3398	1.4950	1.3482		3.4959	2.4122	3.1918	3.1918	2.1894	1.0897
O6	2.4569	1.2139	3.5895	2.4122	3.4959		4.7490	2.8394	2.8394	2.7765	4.5179
O7	2.4569	3.5895	1.2139	3.4959	2.4122	4.7490		2.8394	2.8394	4.5179	2.7765
H8	1.0984	2.1826	2.1826	3.1918	3.1918	2.8394	2.8394		1.7719	4.1763	4.1763
H9	1.0984	2.1826	2.1826	3.1918	3.1918	2.8394	2.8394	1.7719		4.1763	4.1763
H10	3.4742	2.2676	3.4013	1.0897	2.1894	2.7765	4.5179	4.1763	4.1763		2.6749
H11	3.4742	3.4013	2.2676	2.1894	1.0897	4.5179	2.7765	4.1763	4.1763	2.6749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.478	C1	C2	O6	126.975
C1	C3	C5	107.478	C1	C3	O7	126.975
C2	C1	C3	103.741	C2	C1	H8	111.408
C2	C1	H9	111.408	C2	C4	C5	110.652
C2	C4	H10	121.849	C3	C1	H8	111.408
C3	C1	H9	111.408	C3	C5	C4	110.652
C3	C5	H11	121.849	C4	C2	O6	125.547
C4	C5	H11	127.499	C5	C3	O7	125.547
C5	C4	H10	127.499	H8	C1	H9	107.520

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

using model chemistry: B3LYP/aug-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	0.586
2	C	0.238
3	C	0.238
4	C	0.733
5	C	0.733
6	O	-0.535
7	O	-0.535
8	H	-0.196
9	H	-0.196
10	H	-0.533
11	H	-0.533

<r²>	189.799
(<r²>)^1/2	13.777

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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