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	hartrees
Energy at 0K	-343.308104
Energy at 298.15K	-343.312764
Nuclear repulsion energy	267.740536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3112	3.04
2	A₁	3079	2964	0.00
3	A₁	1846	1777	25.92
4	A₁	1638	1577	5.20
5	A₁	1424	1371	19.30
6	A₁	1255	1208	126.07
7	A₁	1074	1034	15.35
8	A₁	854	822	1.73
9	A₁	577	555	4.66
10	A₁	388	374	15.42
11	A₂	1155	1112	0.00
12	A₂	1012	974	0.00
13	A₂	653	628	0.00
14	A₂	245	236	0.00
15	B₁	3122	3005	0.43
16	B₁	970	934	30.67
17	B₁	805	775	25.41
18	B₁	438	422	1.23
19	B₁	89	86	16.82
20	B₂	3210	3091	2.28
21	B₂	1813	1746	504.14
22	B₂	1346	1296	16.43
23	B₂	1247	1200	1.28
24	B₂	1136	1094	3.83
25	B₂	823	792	2.89
26	B₂	693	667	1.94
27	B₂	524	504	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.084
C2	0.000	1.200	0.150
C3	0.000	-1.200	0.150
C4	0.000	0.670	-1.243
C5	0.000	-0.670	-1.243
O6	0.000	2.365	0.459
O7	0.000	-2.365	0.459
H8	0.879	0.000	1.735
H9	-0.879	0.000	1.735
H10	0.000	1.329	-2.104
H11	0.000	-1.329	-2.104

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5209	1.5209	2.4222	2.4222	2.4461	2.4461	1.0938	1.0938	3.4548	3.4548
C2	1.5209		2.3999	1.4905	2.3319	1.2053	3.5782	2.1739	2.1739	2.2580	3.3880
C3	1.5209	2.3999		2.3319	1.4905	3.5782	1.2053	2.1739	2.1739	3.3880	2.2580
C4	2.4222	1.4905	2.3319		1.3402	2.4023	3.4799	3.1769	3.1769	1.0845	2.1769
C5	2.4222	2.3319	1.4905	1.3402		3.4799	2.4023	3.1769	3.1769	2.1769	1.0845
O6	2.4461	1.2053	3.5782	2.4023	3.4799		4.7297	2.8272	2.8272	2.7650	4.4966
O7	2.4461	3.5782	1.2053	3.4799	2.4023	4.7297		2.8272	2.8272	4.4966	2.7650
H8	1.0938	2.1739	2.1739	3.1769	3.1769	2.8272	2.8272		1.7585	4.1571	4.1571
H9	1.0938	2.1739	2.1739	3.1769	3.1769	2.8272	2.8272	1.7585		4.1571	4.1571
H10	3.4548	2.2580	3.3880	1.0845	2.1769	2.7650	4.4966	4.1571	4.1571		2.6585
H11	3.4548	3.3880	2.2580	2.1769	1.0845	4.4966	2.7650	4.1571	4.1571	2.6585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.089	C1	C2	O6	127.208
C1	C3	C5	107.089	C1	C3	O7	127.208
C2	C1	C3	104.174	C2	C1	H8	111.440
C2	C1	H9	111.440	C2	C4	C5	110.824
C2	C4	H10	121.745	C3	C1	H8	111.440
C3	C1	H9	111.440	C3	C5	C4	110.824
C3	C5	H11	121.745	C4	C2	O6	125.703
C4	C5	H11	127.431	C5	C3	O7	125.703
C5	C4	H10	127.431	H8	C1	H9	106.994

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

using model chemistry: B3PW91/6-311G*

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	-0.617
2	C	0.304
3	C	0.304
4	C	-0.227
5	C	-0.227
6	O	-0.292
7	O	-0.292
8	H	0.283
9	H	0.283
10	H	0.241
11	H	0.241

<r²>	187.681
(<r²>)^1/2	13.700

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

using model chemistry: B3PW91/6-311G*

States and conformations

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