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	hartrees
Energy at 0K	-343.131543
Energy at 298.15K	-343.136338
Nuclear repulsion energy	266.455395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3296	3144	1.22
2	A₁	3107	2963	1.22
3	A₁	1788	1705	16.73
4	A₁	1654	1577	5.64
5	A₁	1462	1394	22.81
6	A₁	1278	1219	123.23
7	A₁	1102	1051	18.18
8	A₁	875	834	0.36
9	A₁	587	559	5.38
10	A₁	386	368	17.96
11	A₂	1174	1120	0.00
12	A₂	1045	997	0.00
13	A₂	655	625	0.00
14	A₂	269	257	0.00
15	B₁	3158	3012	0.01
16	B₁	996	950	32.17
17	B₁	833	794	29.90
18	B₁	454	433	1.99
19	B₁	106	101	20.31
20	B₂	3272	3120	0.00
21	B₂	1752	1671	374.12
22	B₂	1374	1311	12.42
23	B₂	1281	1221	1.66
24	B₂	1179	1124	3.02
25	B₂	850	811	0.93
26	B₂	715	682	3.26
27	B₂	527	503	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.082
C2	0.000	1.193	0.145
C3	0.000	-1.193	0.145
C4	0.000	0.673	-1.245
C5	0.000	-0.673	-1.245
O6	0.000	2.384	0.466
O7	0.000	-2.384	0.466
H8	0.880	0.000	1.732
H9	-0.880	0.000	1.732
H10	0.000	1.331	-2.102
H11	0.000	-1.331	-2.102

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5167	1.5167	2.4220	2.4220	2.4628	2.4628	1.0940	1.0940	3.4511	3.4511
C2	1.5167		2.3857	1.4837	2.3267	1.2340	3.5916	2.1714	2.1714	2.2515	3.3794
C3	1.5167	2.3857		2.3267	1.4837	3.5916	1.2340	2.1714	2.1714	3.3794	2.2515
C4	2.4220	1.4837	2.3267		1.3464	2.4195	3.5036	3.1761	3.1761	1.0808	2.1801
C5	2.4220	2.3267	1.4837	1.3464		3.5036	2.4195	3.1761	3.1761	2.1801	1.0808
O6	2.4628	1.2340	3.5916	2.4195	3.5036		4.7689	2.8396	2.8396	2.7755	4.5166
O7	2.4628	3.5916	1.2340	3.5036	2.4195	4.7689		2.8396	2.8396	4.5166	2.7755
H8	1.0940	2.1714	2.1714	3.1761	3.1761	2.8396	2.8396		1.7598	4.1529	4.1529
H9	1.0940	2.1714	2.1714	3.1761	3.1761	2.8396	2.8396	1.7598		4.1529	4.1529
H10	3.4511	2.2515	3.3794	1.0808	2.1801	2.7755	4.5166	4.1529	4.1529		2.6623
H11	3.4511	3.3794	2.2515	2.1801	1.0808	4.5166	2.7755	4.1529	4.1529	2.6623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.643	C1	C2	O6	126.798
C1	C3	C5	107.643	C1	C3	O7	126.798
C2	C1	C3	103.714	C2	C1	H8	111.531
C2	C1	H9	111.531	C2	C4	C5	110.500
C2	C4	H10	122.001	C3	C1	H8	111.531
C3	C1	H9	111.531	C3	C5	C4	110.500
C3	C5	H11	122.001	C4	C2	O6	125.559
C4	C5	H11	127.499	C5	C3	O7	125.559
C5	C4	H10	127.499	H8	C1	H9	107.087

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

using model chemistry: B1B95/6-31G

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	-0.425
2	C	0.288
3	C	0.288
4	C	-0.125
5	C	-0.125
6	O	-0.396
7	O	-0.396
8	H	0.239
9	H	0.239
10	H	0.206
11	H	0.206

<r²>	189.384
(<r²>)^1/2	13.762

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

using model chemistry: B1B95/6-31G

States and conformations

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