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	hartrees
Energy at 0K	-341.310377
Energy at 298.15K	-341.315253
HF Energy	-341.310377
Nuclear repulsion energy	265.617608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3311	3136	0.01
2	A₁	3158	2991	3.13
3	A₁	1856	1758	11.93
4	A₁	1664	1576	3.86
5	A₁	1477	1399	23.51
6	A₁	1233	1167	112.22
7	A₁	1107	1048	43.40
8	A₁	845	800	1.97
9	A₁	581	550	5.56
10	A₁	386	366	13.71
11	A₂	1229	1164	0.00
12	A₂	1101	1043	0.00
13	A₂	696	659	0.00
14	A₂	284	269	0.00
15	B₁	3203	3034	0.98
16	B₁	1014	961	49.70
17	B₁	857	812	26.40
18	B₁	483	457	3.21
19	B₁	122	116	15.45
20	B₂	3287	3114	0.91
21	B₂	1817	1721	312.62
22	B₂	1370	1298	18.84
23	B₂	1308	1239	4.70
24	B₂	1127	1068	2.22
25	B₂	825	781	1.39
26	B₂	708	670	1.61
27	B₂	523	495	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.089
C2	0.000	1.208	0.152
C3	0.000	-1.208	0.152
C4	0.000	0.668	-1.253
C5	0.000	-0.668	-1.253
O6	0.000	2.391	0.465
O7	0.000	-2.391	0.465
H8	0.888	0.000	1.729
H9	-0.888	0.000	1.729
H10	0.000	1.322	-2.112
H11	0.000	-1.322	-2.112

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5295	1.5295	2.4359	2.4359	2.4715	2.4715	1.0943	1.0943	3.4637	3.4637
C2	1.5295		2.4168	1.5050	2.3442	1.2239	3.6135	2.1764	2.1764	2.2665	3.3955
C3	1.5295	2.4168		2.3442	1.5050	3.6135	1.2239	2.1764	2.1764	3.3955	2.2665
C4	2.4359	1.5050	2.3442		1.3365	2.4336	3.5092	3.1824	3.1824	1.0797	2.1681
C5	2.4359	2.3442	1.5050	1.3365		3.5092	2.4336	3.1824	3.1824	2.1681	1.0797
O6	2.4715	1.2239	3.6135	2.4336	3.5092		4.7828	2.8467	2.8467	2.7903	4.5206
O7	2.4715	3.6135	1.2239	3.5092	2.4336	4.7828		2.8467	2.8467	4.5206	2.7903
H8	1.0943	2.1764	2.1764	3.1824	3.1824	2.8467	2.8467		1.7758	4.1582	4.1582
H9	1.0943	2.1764	2.1764	3.1824	3.1824	2.8467	2.8467	1.7758		4.1582	4.1582
H10	3.4637	2.2665	3.3955	1.0797	2.1681	2.7903	4.5206	4.1582	4.1582		2.6449
H11	3.4637	3.3955	2.2665	2.1681	1.0797	4.5206	2.7903	4.1582	4.1582	2.6449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	106.778	C1	C2	O6	127.340
C1	C3	C5	106.778	C1	C3	O7	127.340
C2	C1	C3	104.381	C2	C1	H8	110.998
C2	C1	H9	110.998	C2	C4	C5	111.032
C2	C4	H10	121.673	C3	C1	H8	110.998
C3	C1	H9	110.998	C3	C5	C4	111.032
C3	C5	H11	121.673	C4	C2	O6	125.883
C4	C5	H11	127.295	C5	C3	O7	125.883
C5	C4	H10	127.295	H8	C1	H9	108.461

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

using model chemistry: M06-2X/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	-0.554
2	C	0.415
3	C	0.415
4	C	-0.229
5	C	-0.229
6	O	-0.444
7	O	-0.444
8	H	0.282
9	H	0.282
10	H	0.253
11	H	0.253

<r²>	190.605
(<r²>)^1/2	13.806

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

using model chemistry: M06-2X/3-21G*

States and conformations

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