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	hartrees
Energy at 0K	-343.294894
Energy at 298.15K	-343.299579
Nuclear repulsion energy	267.605901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3115	0.44
2	A₁	3109	2959	0.96
3	A₁	1864	1774	31.65
4	A₁	1653	1574	5.62
5	A₁	1419	1351	21.68
6	A₁	1276	1214	117.03
7	A₁	1082	1030	11.15
8	A₁	864	823	1.71
9	A₁	580	552	4.11
10	A₁	391	372	17.38
11	A₂	1149	1094	0.00
12	A₂	1012	963	0.00
13	A₂	648	617	0.00
14	A₂	246	234	0.00
15	B₁	3161	3008	0.28
16	B₁	969	923	26.57
17	B₁	806	767	26.27
18	B₁	439	418	0.65
19	B₁	91	87	19.49
20	B₂	3252	3095	0.21
21	B₂	1830	1741	577.28
22	B₂	1356	1291	16.81
23	B₂	1257	1196	0.94
24	B₂	1155	1100	4.84
25	B₂	834	794	3.09
26	B₂	696	663	1.56
27	B₂	528	503	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.086
C2	0.000	1.195	0.149
C3	0.000	-1.195	0.149
C4	0.000	0.671	-1.245
C5	0.000	-0.671	-1.245
O6	0.000	2.365	0.461
O7	0.000	-2.365	0.461
H8	0.881	0.000	1.733
H9	-0.881	0.000	1.733
H10	0.000	1.332	-2.104
H11	0.000	-1.332	-2.104

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5187	1.5187	2.4256	2.4256	2.4459	2.4459	1.0935	1.0935	3.4565	3.4565
C2	1.5187		2.3908	1.4893	2.3299	1.2106	3.5740	2.1714	2.1714	2.2569	3.3856
C3	1.5187	2.3908		2.3299	1.4893	3.5740	1.2106	2.1714	2.1714	3.3856	2.2569
C4	2.4256	1.4893	2.3299		1.3427	2.4044	3.4831	3.1776	3.1776	1.0834	2.1796
C5	2.4256	2.3299	1.4893	1.3427		3.4831	2.4044	3.1776	3.1776	2.1796	1.0834
O6	2.4459	1.2106	3.5740	2.4044	3.4831		4.7298	2.8260	2.8260	2.7655	4.4998
O7	2.4459	3.5740	1.2106	3.4831	2.4044	4.7298		2.8260	2.8260	4.4998	2.7655
H8	1.0935	2.1714	2.1714	3.1776	3.1776	2.8260	2.8260		1.7626	4.1560	4.1560
H9	1.0935	2.1714	2.1714	3.1776	3.1776	2.8260	2.8260	1.7626		4.1560	4.1560
H10	3.4565	2.2569	3.3856	1.0834	2.1796	2.7655	4.4998	4.1560	4.1560		2.6640
H11	3.4565	3.3856	2.2569	2.1796	1.0834	4.4998	2.7655	4.1560	4.1560	2.6640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.484	C1	C2	O6	126.950
C1	C3	C5	107.484	C1	C3	O7	126.950
C2	C1	C3	103.831	C2	C1	H8	111.417
C2	C1	H9	111.417	C2	C4	C5	110.600
C2	C4	H10	121.827	C3	C1	H8	111.417
C3	C1	H9	111.417	C3	C5	C4	110.600
C3	C5	H11	121.827	C4	C2	O6	125.565
C4	C5	H11	127.573	C5	C3	O7	125.565
C5	C4	H10	127.573	H8	C1	H9	107.404

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.110
2	C	-0.017
3	C	-0.017
4	C	0.080
5	C	0.080
6	O	-0.435
7	O	-0.435
8	H	0.232
9	H	0.232
10	H	0.195
11	H	0.195

<r²>	188.199
(<r²>)^1/2	13.719

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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