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	hartrees
Energy at 0K	-343.355115
Energy at 298.15K	-343.359806
Nuclear repulsion energy	268.215487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3105	2.73
2	A₁	3098	2956	0.00
3	A₁	1868	1783	27.25
4	A₁	1653	1578	5.32
5	A₁	1432	1366	19.70
6	A₁	1268	1210	127.55
7	A₁	1080	1031	14.49
8	A₁	862	822	1.73
9	A₁	581	554	4.60
10	A₁	392	374	16.19
11	A₂	1162	1109	0.00
12	A₂	1020	974	0.00
13	A₂	657	627	0.00
14	A₂	246	235	0.00
15	B₁	3142	2999	0.38
16	B₁	978	933	31.23
17	B₁	811	774	25.44
18	B₁	440	420	1.06
19	B₁	88	84	17.01
20	B₂	3231	3084	2.11
21	B₂	1835	1752	519.23
22	B₂	1355	1293	16.69
23	B₂	1258	1200	1.05
24	B₂	1147	1095	3.92
25	B₂	831	793	2.73
26	B₂	698	666	1.86
27	B₂	527	503	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.083
C2	0.000	1.198	0.150
C3	0.000	-1.198	0.150
C4	0.000	0.669	-1.242
C5	0.000	-0.669	-1.242
O6	0.000	2.360	0.459
O7	0.000	-2.360	0.459
H8	0.878	0.000	1.732
H9	-0.878	0.000	1.732
H10	0.000	1.328	-2.101
H11	0.000	-1.328	-2.101

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5181	1.5181	2.4188	2.4188	2.4410	2.4410	1.0922	1.0922	3.4496	3.4496
C2	1.5181		2.3955	1.4888	2.3284	1.2026	3.5711	2.1699	2.1699	2.2548	3.3832
C3	1.5181	2.3955		2.3284	1.4888	3.5711	1.2026	2.1699	2.1699	3.3832	2.2548
C4	2.4188	1.4888	2.3284		1.3379	2.3982	3.4737	3.1720	3.1720	1.0829	2.1739
C5	2.4188	2.3284	1.4888	1.3379		3.4737	2.3982	3.1720	3.1720	2.1739	1.0829
O6	2.4410	1.2026	3.5711	2.3982	3.4737		4.7199	2.8216	2.8216	2.7602	4.4893
O7	2.4410	3.5711	1.2026	3.4737	2.3982	4.7199		2.8216	2.8216	4.4893	2.7602
H8	1.0922	2.1699	2.1699	3.1720	3.1720	2.8216	2.8216		1.7568	4.1505	4.1505
H9	1.0922	2.1699	2.1699	3.1720	3.1720	2.8216	2.8216	1.7568		4.1505	4.1505
H10	3.4496	2.2548	3.3832	1.0829	2.1739	2.7602	4.4893	4.1505	4.1505		2.6557
H11	3.4496	3.3832	2.2548	2.1739	1.0829	4.4893	2.7602	4.1505	4.1505	2.6557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.105	C1	C2	O6	127.204
C1	C3	C5	107.105	C1	C3	O7	127.204
C2	C1	C3	104.179	C2	C1	H8	111.418
C2	C1	H9	111.418	C2	C4	C5	110.805
C2	C4	H10	121.716	C3	C1	H8	111.418
C3	C1	H9	111.418	C3	C5	C4	110.805
C3	C5	H11	121.716	C4	C2	O6	125.691
C4	C5	H11	127.479	C5	C3	O7	125.691
C5	C4	H10	127.479	H8	C1	H9	107.070

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

using model chemistry: mPW1PW91/6-311G*

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	-0.623
2	C	0.310
3	C	0.310
4	C	-0.229
5	C	-0.229
6	O	-0.296
7	O	-0.296
8	H	0.286
9	H	0.286
10	H	0.241
11	H	0.241

<r²>	187.089
(<r²>)^1/2	13.678

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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