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	hartrees
Energy at 0K	-343.252329
Energy at 298.15K	-343.256981
Nuclear repulsion energy	267.632662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3115	1.32
2	A₁	3082	2963	0.22
3	A₁	1858	1786	23.37
4	A₁	1637	1573	5.77
5	A₁	1405	1351	15.43
6	A₁	1254	1205	117.45
7	A₁	1069	1028	12.50
8	A₁	854	821	1.33
9	A₁	573	551	3.61
10	A₁	388	373	14.74
11	A₂	1136	1092	0.00
12	A₂	1021	981	0.00
13	A₂	655	629	0.00
14	A₂	244	234	0.00
15	B₁	3131	3010	0.00
16	B₁	965	928	25.30
17	B₁	809	777	15.53
18	B₁	438	421	0.42
19	B₁	87	84	15.82
20	B₂	3217	3093	0.63
21	B₂	1826	1755	444.18
22	B₂	1338	1286	16.87
23	B₂	1230	1182	1.00
24	B₂	1131	1087	2.63
25	B₂	822	791	2.45
26	B₂	690	663	1.80
27	B₂	523	502	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.086
C2	0.000	1.201	0.150
C3	0.000	-1.201	0.150
C4	0.000	0.670	-1.244
C5	0.000	-0.670	-1.244
O6	0.000	2.365	0.459
O7	0.000	-2.365	0.459
H8	0.880	0.000	1.737
H9	-0.880	0.000	1.737
H10	0.000	1.331	-2.103
H11	0.000	-1.331	-2.103

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5227	1.5227	2.4248	2.4248	2.4471	2.4471	1.0944	1.0944	3.4564	3.4564
C2	1.5227		2.4013	1.4914	2.3330	1.2051	3.5794	2.1759	2.1759	2.2570	3.3892
C3	1.5227	2.4013		2.3330	1.4914	3.5794	1.2051	2.1759	2.1759	3.3892	2.2570
C4	2.4248	1.4914	2.3330		1.3403	2.4030	3.4807	3.1794	3.1794	1.0842	2.1780
C5	2.4248	2.3330	1.4914	1.3403		3.4807	2.4030	3.1794	3.1794	2.1780	1.0842
O6	2.4471	1.2051	3.5794	2.4030	3.4807		4.7308	2.8288	2.8288	2.7635	4.4978
O7	2.4471	3.5794	1.2051	3.4807	2.4030	4.7308		2.8288	2.8288	4.4978	2.7635
H8	1.0944	2.1759	2.1759	3.1794	3.1794	2.8288	2.8288		1.7605	4.1585	4.1585
H9	1.0944	2.1759	2.1759	3.1794	3.1794	2.8288	2.8288	1.7605		4.1585	4.1585
H10	3.4564	2.2570	3.3892	1.0842	2.1780	2.7635	4.4978	4.1585	4.1585		2.6621
H11	3.4564	3.3892	2.2570	2.1780	1.0842	4.4978	2.7635	4.1585	4.1585	2.6621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.118	C1	C2	O6	127.169
C1	C3	C5	107.118	C1	C3	O7	127.169
C2	C1	C3	104.089	C2	C1	H8	111.436
C2	C1	H9	111.436	C2	C4	C5	110.838
C2	C4	H10	121.602	C3	C1	H8	111.436
C3	C1	H9	111.436	C3	C5	C4	110.838
C3	C5	H11	121.602	C4	C2	O6	125.713
C4	C5	H11	127.561	C5	C3	O7	125.713
C5	C4	H10	127.561	H8	C1	H9	107.090

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.494
2	C	0.402
3	C	0.402
4	C	-0.189
5	C	-0.189
6	O	-0.324
7	O	-0.324
8	H	0.191
9	H	0.191
10	H	0.168
11	H	0.168

<r²>	187.288
(<r²>)^1/2	13.685

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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