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	hartrees
Energy at 0K	-62.486837
Energy at 298.15K	-62.491557
Nuclear repulsion energy	134.343323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	3139	5.26
2	A₁	3041	2963	0.09
3	A₁	1696	1652	22.56
4	A₁	1582	1542	4.28
5	A₁	1453	1416	25.69
6	A₁	1242	1210	110.34
7	A₁	1080	1052	19.52
8	A₁	840	818	1.03
9	A₁	568	554	5.72
10	A₁	372	362	19.03
11	A₂	1157	1127	0.00
12	A₂	1017	991	0.00
13	A₂	635	619	0.00
14	A₂	261	255	0.00
15	B₁	3093	3014	2.23
16	B₁	981	956	27.37
17	B₁	834	813	31.52
18	B₁	450	439	1.90
19	B₁	101	98	21.37
20	B₂	3194	3113	0.55
21	B₂	1660	1618	424.66
22	B₂	1342	1307	10.37
23	B₂	1265	1233	0.16
24	B₂	1149	1120	7.09
25	B₂	823	802	1.45
26	B₂	694	676	2.32
27	B₂	510	497	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.101
C2	0.000	1.210	0.148
C3	0.000	-1.210	0.148
C4	0.000	0.682	-1.263
C5	0.000	-0.682	-1.263
O6	0.000	2.421	0.470
O7	0.000	-2.421	0.470
H8	0.884	0.000	1.751
H9	-0.884	0.000	1.751
H10	0.000	1.345	-2.123
H11	0.000	-1.345	-2.123

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5410	1.5410	2.4612	2.4612	2.5024	2.5024	1.0968	1.0968	3.4935	3.4935
C2	1.5410		2.4208	1.5065	2.3608	1.2532	3.6461	2.1948	2.1948	2.2745	3.4182
C3	1.5410	2.4208		2.3608	1.5065	3.6461	1.2532	2.1948	2.1948	3.4182	2.2745
C4	2.4612	1.5065	2.3608		1.3648	2.4553	3.5550	3.2145	3.2145	1.0851	2.2018
C5	2.4612	2.3608	1.5065	1.3648		3.5550	2.4553	3.2145	3.2145	2.2018	1.0851
O6	2.5024	1.2532	3.6461	2.4553	3.5550		4.8428	2.8784	2.8784	2.8075	4.5724
O7	2.5024	3.6461	1.2532	3.5550	2.4553	4.8428		2.8784	2.8784	4.5724	2.8075
H8	1.0968	2.1948	2.1948	3.2145	3.2145	2.8784	2.8784		1.7673	4.1948	4.1948
H9	1.0968	2.1948	2.1948	3.2145	3.2145	2.8784	2.8784	1.7673		4.1948	4.1948
H10	3.4935	2.2745	3.4182	1.0851	2.2018	2.8075	4.5724	4.1948	4.1948		2.6894
H11	3.4935	3.4182	2.2745	2.2018	1.0851	4.5724	2.8075	4.1948	4.1948	2.6894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.720	C1	C2	O6	126.858
C1	C3	C5	107.720	C1	C3	O7	126.858
C2	C1	C3	103.525	C2	C1	H8	111.506
C2	C1	H9	111.506	C2	C4	C5	110.517
C2	C4	H10	121.868	C3	C1	H8	111.506
C3	C1	H9	111.506	C3	C5	C4	110.517
C3	C5	H11	121.868	C4	C2	O6	125.422
C4	C5	H11	127.615	C5	C3	O7	125.422
C5	C4	H10	127.615	H8	C1	H9	107.355

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

using model chemistry: B3LYP/CEP-121G

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	-0.489
2	C	-0.020
3	C	-0.020
4	C	-0.090
5	C	-0.090
6	O	-0.078
7	O	-0.078
8	H	0.216
9	H	0.216
10	H	0.217
11	H	0.217

<r²>	153.994
(<r²>)^1/2	12.409