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	hartrees
Energy at 0K	-343.302215
Energy at 298.15K	-343.306913
Nuclear repulsion energy	267.562934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3126	0.51
2	A₁	3101	2972	0.61
3	A₁	1874	1796	26.41
4	A₁	1659	1590	5.26
5	A₁	1385	1328	20.41
6	A₁	1275	1222	130.12
7	A₁	1058	1014	10.81
8	A₁	868	832	1.22
9	A₁	578	554	3.95
10	A₁	392	376	15.18
11	A₂	1136	1088	0.00
12	A₂	1021	978	0.00
13	A₂	656	629	0.00
14	A₂	247	237	0.00
15	B₁	3154	3022	0.09
16	B₁	964	924	28.54
17	B₁	806	773	16.63
18	B₁	438	420	0.90
19	B₁	90	87	16.19
20	B₂	3239	3104	0.43
21	B₂	1842	1766	484.52
22	B₂	1342	1286	17.22
23	B₂	1238	1187	0.74
24	B₂	1139	1091	2.42
25	B₂	834	799	1.85
26	B₂	696	667	2.32
27	B₂	526	505	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.083
C2	0.000	1.198	0.150
C3	0.000	-1.198	0.150
C4	0.000	0.672	-1.244
C5	0.000	-0.672	-1.244
O6	0.000	2.365	0.461
O7	0.000	-2.365	0.461
H8	0.884	0.000	1.737
H9	-0.884	0.000	1.737
H10	0.000	1.335	-2.109
H11	0.000	-1.335	-2.109

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5185	1.5185	2.4226	2.4226	2.4455	2.4455	1.0995	1.0995	3.4600	3.4600
C2	1.5185		2.3961	1.4906	2.3325	1.2075	3.5764	2.1758	2.1758	2.2630	3.3942
C3	1.5185	2.3961		2.3325	1.4906	3.5764	1.2075	2.1758	2.1758	3.3942	2.2630
C4	2.4226	1.4906	2.3325		1.3433	2.4030	3.4826	3.1812	3.1812	1.0897	2.1852
C5	2.4226	2.3325	1.4906	1.3433		3.4826	2.4030	3.1812	3.1812	2.1852	1.0897
O6	2.4455	1.2075	3.5764	2.4030	3.4826		4.7298	2.8289	2.8289	2.7681	4.5049
O7	2.4455	3.5764	1.2075	3.4826	2.4030	4.7298		2.8289	2.8289	4.5049	2.7681
H8	1.0995	2.1758	2.1758	3.1812	3.1812	2.8289	2.8289		1.7684	4.1656	4.1656
H9	1.0995	2.1758	2.1758	3.1812	3.1812	2.8289	2.8289	1.7684		4.1656	4.1656
H10	3.4600	2.2630	3.3942	1.0897	2.1852	2.7681	4.5049	4.1656	4.1656		2.6707
H11	3.4600	3.3942	2.2630	2.1852	1.0897	4.5049	2.7681	4.1656	4.1656	2.6707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.234	C1	C2	O6	127.181
C1	C3	C5	107.234	C1	C3	O7	127.181
C2	C1	C3	104.173	C2	C1	H8	111.420
C2	C1	H9	111.420	C2	C4	C5	110.679
C2	C4	H10	121.803	C3	C1	H8	111.420
C3	C1	H9	111.420	C3	C5	C4	110.679
C3	C5	H11	121.803	C4	C2	O6	125.585
C4	C5	H11	127.518	C5	C3	O7	125.585
C5	C4	H10	127.518	H8	C1	H9	107.068

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.029
2	C	0.071
3	C	0.071
4	C	0.007
5	C	0.007
6	O	-0.203
7	O	-0.203
8	H	0.101
9	H	0.101
10	H	0.038
11	H	0.038

<r²>	187.510
(<r²>)^1/2	13.693

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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