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	hartrees
Energy at 0K	-343.253599
Energy at 298.15K	-343.258263
Nuclear repulsion energy	267.055162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3128	0.79
2	A₁	3082	2974	0.47
3	A₁	1852	1787	25.02
4	A₁	1644	1586	5.12
5	A₁	1378	1330	19.58
6	A₁	1262	1217	128.88
7	A₁	1053	1016	11.40
8	A₁	860	830	1.21
9	A₁	574	554	3.99
10	A₁	389	375	14.37
11	A₂	1128	1089	0.00
12	A₂	1013	978	0.00
13	A₂	651	629	0.00
14	A₂	246	237	0.00
15	B₁	3133	3024	0.04
16	B₁	956	923	27.57
17	B₁	801	773	16.34
18	B₁	436	420	1.03
19	B₁	90	87	15.94
20	B₂	3219	3106	0.62
21	B₂	1821	1757	467.71
22	B₂	1332	1286	16.80
23	B₂	1227	1184	0.86
24	B₂	1129	1090	2.46
25	B₂	825	797	1.99
26	B₂	692	667	2.39
27	B₂	523	505	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.085
C2	0.000	1.201	0.150
C3	0.000	-1.201	0.150
C4	0.000	0.673	-1.246
C5	0.000	-0.673	-1.246
O6	0.000	2.370	0.461
O7	0.000	-2.370	0.461
H8	0.885	0.000	1.740
H9	-0.885	0.000	1.740
H10	0.000	1.337	-2.112
H11	0.000	-1.337	-2.112

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5216	1.5216	2.4261	2.4261	2.4509	2.4509	1.1012	1.1012	3.4653	3.4653
C2	1.5216		2.4012	1.4925	2.3364	1.2103	3.5844	2.1800	2.1800	2.2662	3.3996
C3	1.5216	2.4012		2.3364	1.4925	3.5844	1.2103	2.1800	2.1800	3.3996	2.2662
C4	2.4261	1.4925	2.3364		1.3458	2.4074	3.4893	3.1862	3.1862	1.0914	2.1886
C5	2.4261	2.3364	1.4925	1.3458		3.4893	2.4074	3.1862	3.1862	2.1886	1.0914
O6	2.4509	1.2103	3.5844	2.4074	3.4893		4.7405	2.8349	2.8349	2.7729	4.5129
O7	2.4509	3.5844	1.2103	3.4893	2.4074	4.7405		2.8349	2.8349	4.5129	2.7729
H8	1.1012	2.1800	2.1800	3.1862	3.1862	2.8349	2.8349		1.7704	4.1724	4.1724
H9	1.1012	2.1800	2.1800	3.1862	3.1862	2.8349	2.8349	1.7704		4.1724	4.1724
H10	3.4653	2.2662	3.3996	1.0914	2.1886	2.7729	4.5129	4.1724	4.1724		2.6742
H11	3.4653	3.3996	2.2662	2.1886	1.0914	4.5129	2.7729	4.1724	4.1724	2.6742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.200	C1	C2	O6	127.199
C1	C3	C5	107.200	C1	C3	O7	127.199
C2	C1	C3	104.189	C2	C1	H8	111.434
C2	C1	H9	111.434	C2	C4	C5	110.706
C2	C4	H10	121.806	C3	C1	H8	111.434
C3	C1	H9	111.434	C3	C5	C4	110.706
C3	C5	H11	121.806	C4	C2	O6	125.601
C4	C5	H11	127.488	C5	C3	O7	125.601
C5	C4	H10	127.488	H8	C1	H9	107.000

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

using model chemistry: B3PW91/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	-0.030
2	C	0.066
3	C	0.066
4	C	0.008
5	C	0.008
6	O	-0.197
7	O	-0.197
8	H	0.101
9	H	0.101
10	H	0.038
11	H	0.038

<r²>	188.135
(<r²>)^1/2	13.716

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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