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	hartrees
Energy at 0K	-343.314457
Energy at 298.15K	-343.319131
Nuclear repulsion energy	267.776797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3111	1.11
2	A₁	3078	2964	0.21
3	A₁	1845	1777	25.81
4	A₁	1635	1574	5.26
5	A₁	1408	1356	19.25
6	A₁	1252	1206	128.48
7	A₁	1068	1029	14.41
8	A₁	852	821	1.74
9	A₁	577	556	4.62
10	A₁	389	375	15.43
11	A₂	1140	1098	0.00
12	A₂	1016	979	0.00
13	A₂	652	628	0.00
14	A₂	244	235	0.00
15	B₁	3123	3008	0.06
16	B₁	965	929	29.70
17	B₁	805	775	22.65
18	B₁	437	421	1.08
19	B₁	88	85	16.99
20	B₂	3208	3090	0.80
21	B₂	1812	1745	502.26
22	B₂	1338	1289	17.24
23	B₂	1237	1191	1.57
24	B₂	1131	1089	3.33
25	B₂	821	791	2.77
26	B₂	693	667	2.02
27	B₂	526	506	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.085
C2	0.000	1.199	0.150
C3	0.000	-1.199	0.150
C4	0.000	0.670	-1.244
C5	0.000	-0.670	-1.244
O6	0.000	2.364	0.460
O7	0.000	-2.364	0.460
H8	0.881	0.000	1.733
H9	-0.881	0.000	1.733
H10	0.000	1.330	-2.103
H11	0.000	-1.330	-2.103

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5206	1.5206	2.4231	2.4231	2.4454	2.4454	1.0934	1.0934	3.4545	3.4545
C2	1.5206		2.3984	1.4907	2.3315	1.2054	3.5768	2.1724	2.1724	2.2571	3.3872
C3	1.5206	2.3984		2.3315	1.4907	3.5768	1.2054	2.1724	2.1724	3.3872	2.2571
C4	2.4231	1.4907	2.3315		1.3399	2.4024	3.4795	3.1755	3.1755	1.0837	2.1766
C5	2.4231	2.3315	1.4907	1.3399		3.4795	2.4024	3.1755	3.1755	2.1766	1.0837
O6	2.4454	1.2054	3.5768	2.4024	3.4795		4.7282	2.8259	2.8259	2.7638	4.4959
O7	2.4454	3.5768	1.2054	3.4795	2.4024	4.7282		2.8259	2.8259	4.4959	2.7638
H8	1.0934	2.1724	2.1724	3.1755	3.1755	2.8259	2.8259		1.7619	4.1544	4.1544
H9	1.0934	2.1724	2.1724	3.1755	3.1755	2.8259	2.8259	1.7619		4.1544	4.1544
H10	3.4545	2.2571	3.3872	1.0837	2.1766	2.7638	4.4959	4.1544	4.1544		2.6595
H11	3.4545	3.3872	2.2571	2.1766	1.0837	4.4959	2.7638	4.1544	4.1544	2.6595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.149	C1	C2	O6	127.169
C1	C3	C5	107.149	C1	C3	O7	127.169
C2	C1	C3	104.112	C2	C1	H8	111.361
C2	C1	H9	111.361	C2	C4	C5	110.795
C2	C4	H10	121.699	C3	C1	H8	111.361
C3	C1	H9	111.361	C3	C5	C4	110.795
C3	C5	H11	121.699	C4	C2	O6	125.682
C4	C5	H11	127.505	C5	C3	O7	125.682
C5	C4	H10	127.505	H8	C1	H9	107.349

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

using model chemistry: B3PW91/6-311G**

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	-0.281
2	C	0.203
3	C	0.203
4	C	-0.105
5	C	-0.105
6	O	-0.287
7	O	-0.287
8	H	0.189
9	H	0.189
10	H	0.140
11	H	0.140

<r²>	187.597
(<r²>)^1/2	13.697

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

using model chemistry: B3PW91/6-311G**

States and conformations

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