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	hartrees
Energy at 0K	-269.828781
Energy at 298.15K	-269.838480
HF Energy	-268.918746
Nuclear repulsion energy	235.237230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	2991	6.23
2	A	3119	2979	18.85
3	A	3059	2922	23.92
4	A	3056	2919	2.90
5	A	1889	1804	194.80
6	A	1548	1478	2.37
7	A	1495	1428	0.31
8	A	1377	1315	0.00
9	A	1342	1281	2.41
10	A	1251	1195	0.00
11	A	1211	1156	0.39
12	A	1062	1014	0.74
13	A	988	944	0.24
14	A	924	883	0.61
15	A	837	800	0.48
16	A	732	700	0.77
17	A	574	548	4.33
18	A	245	234	0.07
19	B	3134	2993	33.28
20	B	3124	2984	27.06
21	B	3063	2925	36.09
22	B	3056	2919	11.01
23	B	1533	1465	6.64
24	B	1496	1429	21.46
25	B	1372	1310	0.62
26	B	1334	1274	11.13
27	B	1283	1225	3.47
28	B	1201	1147	49.75
29	B	1193	1140	12.63
30	B	992	948	12.87
31	B	944	902	0.63
32	B	863	824	7.97
33	B	592	565	2.26
34	B	480	458	6.20
35	B	458	437	4.06
36	B	96	92	4.44

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.128
C2	0.000	0.000	0.925
C3	0.000	1.243	0.030
C4	0.000	-1.243	0.030
C5	0.309	0.707	-1.376
C6	-0.309	-0.707	-1.376
H7	-1.007	1.683	0.073
H8	1.007	-1.683	0.073
H9	0.700	1.993	0.412
H10	-0.700	-1.993	0.412
H11	-0.086	1.342	-2.176
H12	0.086	-1.342	-2.176
H13	1.396	0.635	-1.519
H14	-1.396	-0.635	-1.519

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2030	2.4387	2.4387	3.5879	3.5879	2.8409	2.8409	2.7212	2.7212	4.5089	4.5089	3.9565	3.9565
C2	1.2030		1.5318	1.5318	2.4269	2.4269	2.1386	2.1386	2.1734	2.1734	3.3798	3.3798	2.8855	2.8855
C3	2.4387	1.5318		2.4861	1.5357	2.4240	1.0996	3.0951	1.0944	3.3326	2.2093	3.3993	2.1718	2.8063
C4	2.4387	1.5318	2.4861		2.4240	1.5357	3.0951	1.0996	3.3326	1.0944	3.3993	2.2093	2.8063	2.1718
C5	3.5879	2.4269	1.5357	2.4240		1.5439	2.1869	2.8812	2.2365	3.3920	1.0948	2.2115	1.0983	2.1745
C6	3.5879	2.4269	2.4240	1.5357	1.5439		2.8812	2.1869	3.3920	2.2365	2.2115	1.0948	2.1745	1.0983
H7	2.8409	2.1386	1.0996	3.0951	2.1869	2.8812		3.9229	1.7668	3.7047	2.4535	3.9248	3.0666	2.8395
H8	2.8409	2.1386	3.0951	1.0996	2.8812	2.1869	3.9229		3.7047	1.7668	3.9248	2.4535	2.8395	3.0666
H9	2.7212	2.1734	1.0944	3.3326	2.2365	3.3920	1.7668	3.7047		4.2241	2.7814	4.2657	2.4614	3.8764
H10	2.7212	2.1734	3.3326	1.0944	3.3920	2.2365	3.7047	1.7668	4.2241		4.2657	2.7814	3.8764	2.4614
H11	4.5089	3.3798	2.2093	3.3993	1.0948	2.2115	2.4535	3.9248	2.7814	4.2657		2.6902	1.7678	2.4610
H12	4.5089	3.3798	3.3993	2.2093	2.2115	1.0948	3.9248	2.4535	4.2657	2.7814	2.6902		2.4610	1.7678
H13	3.9565	2.8855	2.1718	2.8063	1.0983	2.1745	3.0666	2.8395	2.4614	3.8764	1.7678	2.4610		3.0665
H14	3.9565	2.8855	2.8063	2.1718	2.1745	1.0983	2.8395	3.0666	3.8764	2.4614	2.4610	1.7678	3.0665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.760	O1	C2	C4	125.760
C2	C3	C5	104.590	C2	C3	H7	107.587
C2	C3	H9	110.597	C2	C4	C6	104.590
C2	C4	H8	107.587	C2	C4	H10	110.597
C3	C2	C4	108.479	C3	C5	C6	103.831
C3	C5	H11	113.188	C3	C5	H13	109.975
C4	C6	C5	103.831	C4	C6	H12	113.188
C4	C6	H14	109.975	C5	C3	H7	111.085
C5	C3	H9	115.477	C5	C6	H12	112.771
C5	C6	H14	109.619	C6	C4	H8	111.085
C6	C4	H10	115.477	C6	C5	H11	112.771
C6	C5	H13	109.619	H7	C3	H9	107.278
H8	C4	H10	107.278	H11	C5	H13	107.428
H12	C6	H14	107.428

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: CCD/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: CCD/6-311G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)