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	hartrees
Energy at 0K	-341.332817
Energy at 298.15K	-341.337586
Nuclear repulsion energy	266.125529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3148	0.49
2	A₁	3109	2975	1.76
3	A₁	1806	1728	9.82
4	A₁	1652	1581	4.71
5	A₁	1453	1390	22.76
6	A₁	1220	1167	104.53
7	A₁	1098	1051	46.03
8	A₁	842	805	1.73
9	A₁	575	550	5.52
10	A₁	374	358	12.01
11	A₂	1208	1155	0.00
12	A₂	1070	1023	0.00
13	A₂	683	654	0.00
14	A₂	280	268	0.00
15	B₁	3156	3019	0.21
16	B₁	993	950	46.85
17	B₁	833	797	24.91
18	B₁	457	438	4.53
19	B₁	101	96	15.46
20	B₂	3265	3124	0.01
21	B₂	1770	1693	286.90
22	B₂	1361	1302	18.06
23	B₂	1274	1219	6.82
24	B₂	1115	1067	1.96
25	B₂	819	783	1.35
26	B₂	700	670	2.15
27	B₂	513	490	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.082
C2	0.000	1.206	0.149
C3	0.000	-1.206	0.149
C4	0.000	0.669	-1.245
C5	0.000	-0.669	-1.245
O6	0.000	2.391	0.464
O7	0.000	-2.391	0.464
H8	0.886	0.000	1.723
H9	-0.886	0.000	1.723
H10	0.000	1.320	-2.105
H11	0.000	-1.320	-2.105

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5248	1.5248	2.4208	2.4208	2.4700	2.4700	1.0939	1.0939	3.4496	3.4496
C2	1.5248		2.4126	1.4937	2.3367	1.2263	3.6115	2.1723	2.1723	2.2570	3.3860
C3	1.5248	2.4126		2.3367	1.4937	3.6115	1.2263	2.1723	2.1723	3.3860	2.2570
C4	2.4208	1.4937	2.3367		1.3384	2.4261	3.5053	3.1691	3.1691	1.0790	2.1676
C5	2.4208	2.3367	1.4937	1.3384		3.5053	2.4261	3.1691	3.1691	2.1676	1.0790
O6	2.4700	1.2263	3.6115	2.4261	3.5053		4.7830	2.8444	2.8444	2.7835	4.5142
O7	2.4700	3.6115	1.2263	3.5053	2.4261	4.7830		2.8444	2.8444	4.5142	2.7835
H8	1.0939	2.1723	2.1723	3.1691	3.1691	2.8444	2.8444		1.7717	4.1457	4.1457
H9	1.0939	2.1723	2.1723	3.1691	3.1691	2.8444	2.8444	1.7717		4.1457	4.1457
H10	3.4496	2.2570	3.3860	1.0790	2.1676	2.7835	4.5142	4.1457	4.1457		2.6406
H11	3.4496	3.3860	2.2570	2.1676	1.0790	4.5142	2.7835	4.1457	4.1457	2.6406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.638	C1	C2	O6	127.407
C1	C3	C5	106.638	C1	C3	O7	127.407
C2	C1	C3	104.576	C2	C1	H8	111.030
C2	C1	H9	111.030	C2	C4	C5	111.075
C2	C4	H10	121.809	C3	C1	H8	111.030
C3	C1	H9	111.030	C3	C5	C4	111.075
C3	C5	H11	121.809	C4	C2	O6	125.955
C4	C5	H11	127.116	C5	C3	O7	125.955
C5	C4	H10	127.116	H8	C1	H9	108.158

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

using model chemistry: B1B95/3-21G

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	-0.578
2	C	0.413
3	C	0.413
4	C	-0.225
5	C	-0.225
6	O	-0.442
7	O	-0.442
8	H	0.290
9	H	0.290
10	H	0.253
11	H	0.253

<r²>	189.715
(<r²>)^1/2	13.774

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

using model chemistry: B1B95/3-21G

States and conformations

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