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	hartrees
Energy at 0K	-343.227607
Energy at 298.15K	-343.232250
Nuclear repulsion energy	267.097979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3118	1.74
2	A₁	3094	2960	0.29
3	A₁	1862	1781	22.42
4	A₁	1648	1577	4.97
5	A₁	1439	1377	17.09
6	A₁	1266	1212	126.35
7	A₁	1082	1035	13.19
8	A₁	857	820	1.10
9	A₁	575	550	4.28
10	A₁	387	370	15.58
11	A₂	1153	1103	0.00
12	A₂	1013	969	0.00
13	A₂	648	620	0.00
14	A₂	247	236	0.00
15	B₁	3141	3005	0.04
16	B₁	973	931	29.40
17	B₁	810	775	22.07
18	B₁	438	419	0.72
19	B₁	93	89	17.10
20	B₂	3238	3098	0.92
21	B₂	1830	1750	448.29
22	B₂	1355	1296	16.42
23	B₂	1254	1199	1.12
24	B₂	1147	1097	3.45
25	B₂	827	791	2.26
26	B₂	692	662	1.89
27	B₂	523	500	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.087
C2	0.000	1.201	0.149
C3	0.000	-1.201	0.149
C4	0.000	0.672	-1.245
C5	0.000	-0.672	-1.245
O6	0.000	2.372	0.460
O7	0.000	-2.372	0.460
H8	0.882	0.000	1.738
H9	-0.882	0.000	1.738
H10	0.000	1.333	-2.106
H11	0.000	-1.333	-2.106

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5236	1.5236	2.4274	2.4274	2.4530	2.4530	1.0958	1.0958	3.4605	3.4605
C2	1.5236		2.4011	1.4914	2.3346	1.2117	3.5856	2.1779	2.1779	2.2594	3.3918
C3	1.5236	2.4011		2.3346	1.4914	3.5856	1.2117	2.1779	2.1779	3.3918	2.2594
C4	2.4274	1.4914	2.3346		1.3437	2.4081	3.4888	3.1827	3.1827	1.0853	2.1815
C5	2.4274	2.3346	1.4914	1.3437		3.4888	2.4081	3.1827	3.1827	2.1815	1.0853
O6	2.4530	1.2117	3.5856	2.4081	3.4888		4.7431	2.8344	2.8344	2.7690	4.5066
O7	2.4530	3.5856	1.2117	3.4888	2.4081	4.7431		2.8344	2.8344	4.5066	2.7690
H8	1.0958	2.1779	2.1779	3.1827	3.1827	2.8344	2.8344		1.7632	4.1632	4.1632
H9	1.0958	2.1779	2.1779	3.1827	3.1827	2.8344	2.8344	1.7632		4.1632	4.1632
H10	3.4605	2.2594	3.3918	1.0853	2.1815	2.7690	4.5066	4.1632	4.1632		2.6653
H11	3.4605	3.3918	2.2594	2.1815	1.0853	4.5066	2.7690	4.1632	4.1632	2.6653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.240	C1	C2	O6	127.112
C1	C3	C5	107.240	C1	C3	O7	127.112
C2	C1	C3	103.994	C2	C1	H8	111.449
C2	C1	H9	111.449	C2	C4	C5	110.763
C2	C4	H10	121.730	C3	C1	H8	111.449
C3	C1	H9	111.449	C3	C5	C4	110.763
C3	C5	H11	121.730	C4	C2	O6	125.648
C4	C5	H11	127.507	C5	C3	O7	125.648
C5	C4	H10	127.507	H8	C1	H9	107.131

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

using model chemistry: B3PW91/6-31G*

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	-0.511
2	C	0.437
3	C	0.437
4	C	-0.179
5	C	-0.179
6	O	-0.447
7	O	-0.447
8	H	0.239
9	H	0.239
10	H	0.207
11	H	0.207

<r²>	188.062
(<r²>)^1/2	13.714

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

using model chemistry: B3PW91/6-31G*

States and conformations

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