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	hartrees
Energy at 0K	-343.515777
Energy at 298.15K	-343.520471
Nuclear repulsion energy	267.828342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3117	1.00
2	A₁	3063	2967	0.22
3	A₁	1817	1760	30.41
4	A₁	1622	1571	5.16
5	A₁	1419	1374	17.26
6	A₁	1242	1203	111.29
7	A₁	1077	1044	13.34
8	A₁	845	818	2.62
9	A₁	578	560	4.13
10	A₁	388	376	15.99
11	A₂	1145	1109	0.00
12	A₂	1026	994	0.00
13	A₂	654	634	0.00
14	A₂	248	240	0.00
15	B₁	3102	3005	0.01
16	B₁	969	939	22.38
17	B₁	809	784	21.60
18	B₁	442	428	0.30
19	B₁	92	90	17.59
20	B₂	3198	3098	0.69
21	B₂	1782	1726	534.25
22	B₂	1349	1307	15.69
23	B₂	1239	1200	0.83
24	B₂	1132	1097	4.28
25	B₂	812	787	4.79
26	B₂	694	673	1.25
27	B₂	529	512	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.089
C2	0.000	1.199	0.150
C3	0.000	-1.199	0.150
C4	0.000	0.669	-1.244
C5	0.000	-0.669	-1.244
O6	0.000	2.364	0.458
O7	0.000	-2.364	0.458
H8	0.878	0.000	1.734
H9	-0.878	0.000	1.734
H10	0.000	1.326	-2.101
H11	0.000	-1.326	-2.101

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5231	1.5231	2.4269	2.4269	2.4463	2.4463	1.0901	1.0901	3.4547	3.4547
C2	1.5231		2.3977	1.4908	2.3302	1.2049	3.5758	2.1728	2.1728	2.2542	3.3822
C3	1.5231	2.3977		2.3302	1.4908	3.5758	1.2049	2.1728	2.1728	3.3822	2.2542
C4	2.4269	1.4908	2.3302		1.3376	2.4019	3.4774	3.1764	3.1764	1.0800	2.1710
C5	2.4269	2.3302	1.4908	1.3376		3.4774	2.4019	3.1764	3.1764	2.1710	1.0800
O6	2.4463	1.2049	3.5758	2.4019	3.4774		4.7271	2.8261	2.8261	2.7617	4.4901
O7	2.4463	3.5758	1.2049	3.4774	2.4019	4.7271		2.8261	2.8261	4.4901	2.7617
H8	1.0901	2.1728	2.1728	3.1764	3.1764	2.8261	2.8261		1.7570	4.1522	4.1522
H9	1.0901	2.1728	2.1728	3.1764	3.1764	2.8261	2.8261	1.7570		4.1522	4.1522
H10	3.4547	2.2542	3.3822	1.0800	2.1710	2.7617	4.4901	4.1522	4.1522		2.6516
H11	3.4547	3.3822	2.2542	2.1710	1.0800	4.4901	2.7617	4.1522	4.1522	2.6516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.258	C1	C2	O6	127.075
C1	C3	C5	107.258	C1	C3	O7	127.075
C2	C1	C3	103.831	C2	C1	H8	111.419
C2	C1	H9	111.419	C2	C4	C5	110.827
C2	C4	H10	121.706	C3	C1	H8	111.419
C3	C1	H9	111.419	C3	C5	C4	110.827
C3	C5	H11	121.706	C4	C2	O6	125.668
C4	C5	H11	127.467	C5	C3	O7	125.668
C5	C4	H10	127.467	H8	C1	H9	107.396

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

using model chemistry: B3LYP/cc-pVQZ

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	-0.234
2	C	0.291
3	C	0.291
4	C	-0.157
5	C	-0.157
6	O	-0.314
7	O	-0.314
8	H	0.127
9	H	0.127
10	H	0.170
11	H	0.170

<r²>	188.038
(<r²>)^1/2	13.713

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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