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	hartrees
Energy at 0K	-269.788154
Energy at 298.15K	-269.797797
HF Energy	-268.863457
Nuclear repulsion energy	234.698187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3127	3036
2	A	3113	3022
3	A	3054	2964
4	A	3050	2961
5	A	1826	1772
6	A	1554	1509
7	A	1502	1458
8	A	1376	1336
9	A	1338	1298
10	A	1250	1213
11	A	1202	1166
12	A	1060	1029
13	A	987	958
14	A	920	893
15	A	835	811
16	A	731	710
17	A	573	556
18	A	243	236
19	B	3128	3037
20	B	3118	3027
21	B	3058	2968
22	B	3049	2960
23	B	1540	1495
24	B	1503	1459
25	B	1371	1331
26	B	1328	1289
27	B	1277	1239
28	B	1197	1162
29	B	1186	1152
30	B	990	961
31	B	944	916
32	B	867	842
33	B	591	574
34	B	470	457
35	B	452	439
36	B	94	91

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.140
C2	0.000	0.000	0.920
C3	0.000	1.244	0.027
C4	0.000	-1.244	0.027
C5	0.312	0.706	-1.377
C6	-0.312	-0.706	-1.377
H7	-1.009	1.685	0.067
H8	1.009	-1.685	0.067
H9	0.701	1.996	0.409
H10	-0.701	-1.996	0.409
H11	-0.078	1.343	-2.181
H12	0.078	-1.343	-2.181
H13	1.401	0.629	-1.515
H14	-1.401	-0.629	-1.515

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2200	2.4525	2.4525	3.6010	3.6010	2.8558	2.8558	2.7342	2.7342	4.5260	4.5260	3.9651	3.9651
C2	1.2200		1.5317	1.5317	2.4234	2.4234	2.1412	2.1412	2.1768	2.1768	3.3805	3.3805	2.8792	2.8792
C3	2.4525	1.5317		2.4880	1.5352	2.4229	1.1019	3.0980	1.0968	3.3372	2.2114	3.4019	2.1723	2.8013
C4	2.4525	1.5317	2.4880		2.4229	1.5352	3.0980	1.1019	3.3372	1.0968	3.4019	2.2114	2.8013	2.1723
C5	3.6010	2.4234	1.5352	2.4229		1.5435	2.1880	2.8788	2.2370	3.3935	1.0972	2.2135	1.1005	2.1755
C6	3.6010	2.4234	2.4229	1.5352	1.5435		2.8788	2.1880	3.3935	2.2370	2.2135	1.0972	2.1755	1.1005
H7	2.8558	2.1412	1.1019	3.0980	2.1880	2.8788		3.9277	1.7714	3.7097	2.4573	3.9246	3.0703	2.8302
H8	2.8558	2.1412	3.0980	1.1019	2.8788	2.1880	3.9277		3.7097	1.7714	3.9246	2.4573	2.8302	3.0703
H9	2.7342	2.1768	1.0968	3.3372	2.2370	3.3935	1.7714	3.7097		4.2316	2.7820	4.2714	2.4620	3.8742
H10	2.7342	2.1768	3.3372	1.0968	3.3935	2.2370	3.7097	1.7714	4.2316		4.2714	2.7820	3.8742	2.4620
H11	4.5260	3.3805	2.2114	3.4019	1.0972	2.2135	2.4573	3.9246	2.7820	4.2714		2.6904	1.7718	2.4659
H12	4.5260	3.3805	3.4019	2.2114	2.2135	1.0972	3.9246	2.4573	4.2714	2.7820	2.6904		2.4659	1.7718
H13	3.9651	2.8792	2.1723	2.8013	1.1005	2.1755	3.0703	2.8302	2.4620	3.8742	1.7718	2.4659		3.0707
H14	3.9651	2.8792	2.8013	2.1723	2.1755	1.1005	2.8302	3.0703	3.8742	2.4620	2.4659	1.7718	3.0707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.689	O1	C2	C4	125.689
C2	C3	C5	104.407	C2	C3	H7	107.670
C2	C3	H9	110.732	C2	C4	C6	104.407
C2	C4	H8	107.670	C2	C4	H10	110.732
C3	C2	C4	108.621	C3	C5	C6	103.805
C3	C5	H11	113.243	C3	C5	H13	109.907
C4	C6	C5	103.805	C4	C6	H12	113.243
C4	C6	H14	109.907	C5	C3	H7	111.069
C5	C3	H9	115.399	C5	C6	H12	112.812
C5	C6	H14	109.591	C6	C4	H8	111.069
C6	C4	H10	115.399	C6	C5	H11	112.812
C6	C5	H13	109.591	H7	C3	H9	107.345
H8	C4	H10	107.345	H11	C5	H13	107.446
H12	C6	H14	107.446

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: CCSD(T)=FULL/6-31G*

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: CCSD(T)=FULL/6-31G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)