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	hartrees
Energy at 0K	-343.275193
Energy at 298.15K	-343.279870
Nuclear repulsion energy	267.591045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3111	1.22
2	A₁	3114	2953	0.46
3	A₁	1883	1786	23.54
4	A₁	1664	1578	5.08
5	A₁	1447	1372	17.77
6	A₁	1280	1213	128.08
7	A₁	1088	1032	12.43
8	A₁	865	820	1.11
9	A₁	579	549	4.25
10	A₁	390	370	16.38
11	A₂	1161	1101	0.00
12	A₂	1021	968	0.00
13	A₂	652	618	0.00
14	A₂	249	236	0.00
15	B₁	3162	2999	0.00
16	B₁	980	929	30.50
17	B₁	815	773	22.68
18	B₁	441	418	0.63
19	B₁	94	89	17.35
20	B₂	3260	3091	0.65
21	B₂	1851	1755	463.83
22	B₂	1364	1294	16.90
23	B₂	1265	1199	0.96
24	B₂	1158	1098	3.48
25	B₂	835	792	2.12
26	B₂	697	661	1.82
27	B₂	526	499	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.086
C2	0.000	1.198	0.149
C3	0.000	-1.198	0.149
C4	0.000	0.671	-1.244
C5	0.000	-0.671	-1.244
O6	0.000	2.366	0.460
O7	0.000	-2.366	0.460
H8	0.881	0.000	1.735
H9	-0.881	0.000	1.735
H10	0.000	1.331	-2.103
H11	0.000	-1.331	-2.103

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5206	1.5206	2.4241	2.4241	2.4476	2.4476	1.0941	1.0941	3.4554	3.4554
C2	1.5206		2.3962	1.4897	2.3309	1.2089	3.5779	2.1738	2.1738	2.2563	3.3865
C3	1.5206	2.3962		2.3309	1.4897	3.5779	1.2089	2.1738	2.1738	3.3865	2.2563
C4	2.4241	1.4897	2.3309		1.3412	2.4039	3.4823	3.1778	3.1778	1.0836	2.1781
C5	2.4241	2.3309	1.4897	1.3412		3.4823	2.4039	3.1778	3.1778	2.1781	1.0836
O6	2.4476	1.2089	3.5779	2.4039	3.4823		4.7326	2.8285	2.8285	2.7645	4.4987
O7	2.4476	3.5779	1.2089	3.4823	2.4039	4.7326		2.8285	2.8285	4.4987	2.7645
H8	1.0941	2.1738	2.1738	3.1778	3.1778	2.8285	2.8285		1.7613	4.1566	4.1566
H9	1.0941	2.1738	2.1738	3.1778	3.1778	2.8285	2.8285	1.7613		4.1566	4.1566
H10	3.4554	2.2563	3.3865	1.0836	2.1781	2.7645	4.4987	4.1566	4.1566		2.6616
H11	3.4554	3.3865	2.2563	2.1781	1.0836	4.4987	2.7645	4.1566	4.1566	2.6616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.272	C1	C2	O6	127.093
C1	C3	C5	107.272	C1	C3	O7	127.093
C2	C1	C3	103.980	C2	C1	H8	111.433
C2	C1	H9	111.433	C2	C4	C5	110.738
C2	C4	H10	121.727	C3	C1	H8	111.433
C3	C1	H9	111.433	C3	C5	C4	110.738
C3	C5	H11	121.727	C4	C2	O6	125.635
C4	C5	H11	127.535	C5	C3	O7	125.635
C5	C4	H10	127.535	H8	C1	H9	107.202

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

using model chemistry: mPW1PW91/6-31G*

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	-0.519
2	C	0.441
3	C	0.441
4	C	-0.186
5	C	-0.186
6	O	-0.451
7	O	-0.451
8	H	0.243
9	H	0.243
10	H	0.213
11	H	0.213

<r²>	187.452
(<r²>)^1/2	13.691

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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