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	hartrees
Energy at 0K	-343.021130
Energy at 298.15K	-343.025777
HF Energy	-342.694776
Nuclear repulsion energy	266.560270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3109	1.43
2	A₁	3113	2955	0.14
3	A₁	1825	1732	20.56
4	A₁	1636	1553	4.19
5	A₁	1469	1394	15.34
6	A₁	1272	1207	121.71
7	A₁	1092	1037	13.19
8	A₁	857	814	1.35
9	A₁	576	547	4.22
10	A₁	385	366	15.90
11	A₂	1164	1105	0.00
12	A₂	999	949	0.00
13	A₂	642	609	0.00
14	A₂	246	234	0.00
15	B₁	3160	2999	0.21
16	B₁	981	931	23.86
17	B₁	813	771	24.66
18	B₁	443	420	0.29
19	B₁	92	88	16.32
20	B₂	3256	3091	0.53
21	B₂	1792	1701	379.20
22	B₂	1367	1298	14.21
23	B₂	1266	1202	0.74
24	B₂	1157	1099	3.21
25	B₂	827	785	2.93
26	B₂	696	661	1.27
27	B₂	521	495	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.089
C2	0.000	1.209	0.151
C3	0.000	-1.209	0.151
C4	0.000	0.673	-1.250
C5	0.000	-0.673	-1.250
O6	0.000	2.381	0.462
O7	0.000	-2.381	0.462
H8	0.882	0.000	1.736
H9	-0.882	0.000	1.736
H10	0.000	1.335	-2.109
H11	0.000	-1.335	-2.109

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5304	1.5304	2.4339	2.4339	2.4618	2.4618	1.0937	1.0937	3.4652	3.4652
C2	1.5304		2.4179	1.4997	2.3458	1.2124	3.6031	2.1799	2.1799	2.2630	3.4022
C3	1.5304	2.4179		2.3458	1.4997	3.6031	1.2124	2.1799	2.1799	3.4022	2.2630
C4	2.4339	1.4997	2.3458		1.3456	2.4184	3.5008	3.1850	3.1850	1.0843	2.1834
C5	2.4339	2.3458	1.4997	1.3456		3.5008	2.4184	3.1850	3.1850	2.1834	1.0843
O6	2.4618	1.2124	3.6031	2.4184	3.5008		4.7613	2.8402	2.8402	2.7759	4.5182
O7	2.4618	3.6031	1.2124	3.5008	2.4184	4.7613		2.8402	2.8402	4.5182	2.7759
H8	1.0937	2.1799	2.1799	3.1850	3.1850	2.8402	2.8402		1.7644	4.1640	4.1640
H9	1.0937	2.1799	2.1799	3.1850	3.1850	2.8402	2.8402	1.7644		4.1640	4.1640
H10	3.4652	2.2630	3.4022	1.0843	2.1834	2.7759	4.5182	4.1640	4.1640		2.6692
H11	3.4652	3.4022	2.2630	2.1834	1.0843	4.5182	2.7759	4.1640	4.1640	2.6692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.872	C1	C2	O6	127.282
C1	C3	C5	106.872	C1	C3	O7	127.282
C2	C1	C3	104.361	C2	C1	H8	111.250
C2	C1	H9	111.250	C2	C4	C5	110.947
C2	C4	H10	121.440	C3	C1	H8	111.250
C3	C1	H9	111.250	C3	C5	C4	110.947
C3	C5	H11	121.440	C4	C2	O6	125.845
C4	C5	H11	127.613	C5	C3	O7	125.845
C5	C4	H10	127.613	H8	C1	H9	107.531

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.473
2	C	0.470
3	C	0.470
4	C	-0.183
5	C	-0.183
6	O	-0.486
7	O	-0.486
8	H	0.227
9	H	0.227
10	H	0.209
11	H	0.209

<r²>	189.233
(<r²>)^1/2	13.756

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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