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	hartrees
Energy at 0K	-269.746752
Energy at 298.15K	-269.756455
HF Energy	-268.876729
Nuclear repulsion energy	235.561356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3010	5.44
2	A	3202	2999	13.10
3	A	3136	2937	20.62
4	A	3130	2931	4.99
5	A	1816	1700	135.46
6	A	1562	1463	0.60
7	A	1506	1410	0.00
8	A	1387	1299	0.51
9	A	1345	1260	1.41
10	A	1258	1178	0.01
11	A	1209	1132	0.08
12	A	1070	1002	0.73
13	A	987	925	0.18
14	A	934	874	0.29
15	A	843	789	0.57
16	A	733	687	1.58
17	A	572	536	3.65
18	A	252	236	0.07
19	B	3216	3012	26.64
20	B	3208	3004	19.02
21	B	3139	2940	29.35
22	B	3129	2931	7.02
23	B	1548	1450	4.29
24	B	1507	1411	15.40
25	B	1381	1293	3.22
26	B	1337	1252	8.93
27	B	1286	1204	4.24
28	B	1200	1124	63.49
29	B	1188	1112	2.66
30	B	1001	937	9.43
31	B	948	887	0.60
32	B	874	819	8.63
33	B	592	554	1.98
34	B	473	443	4.54
35	B	454	425	4.27
36	B	97	91	4.36

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.138
C2	0.000	0.000	0.916
C3	0.000	1.239	0.023
C4	0.000	-1.239	0.023
C5	0.317	0.700	-1.372
C6	-0.317	-0.700	-1.372
H7	-1.006	1.668	0.057
H8	1.006	-1.668	0.057
H9	0.689	1.991	0.405
H10	-0.689	-1.991	0.405
H11	-0.057	1.334	-2.175
H12	0.057	-1.334	-2.175
H13	1.398	0.611	-1.498
H14	-1.398	-0.611	-1.498

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2216	2.4510	2.4510	3.5932	3.5932	2.8502	2.8502	2.7277	2.7277	4.5148	4.5148	3.9436	3.9436
C2	1.2216		1.5276	1.5276	2.4140	2.4140	2.1288	2.1288	2.1678	2.1678	3.3673	3.3673	2.8566	2.8566
C3	2.4510	1.5276		2.4789	1.5291	2.4105	1.0940	3.0765	1.0888	3.3250	2.2010	3.3851	2.1601	2.7740
C4	2.4510	1.5276	2.4789		2.4105	1.5291	3.0765	1.0940	3.3250	1.0888	3.3851	2.2010	2.7740	2.1601
C5	3.5932	2.4140	1.5291	2.4105		1.5376	2.1745	2.8505	2.2278	3.3785	1.0891	2.2026	1.0924	2.1628
C6	3.5932	2.4140	2.4105	1.5291	1.5376		2.8505	2.1745	3.3785	2.2278	2.2026	1.0891	2.1628	1.0924
H7	2.8502	2.1288	1.0940	3.0765	2.1745	2.8505		3.8954	1.7606	3.6888	2.4481	3.8889	3.0524	2.7868
H8	2.8502	2.1288	3.0765	1.0940	2.8505	2.1745	3.8954		3.6888	1.7606	3.8889	2.4481	2.7868	3.0524
H9	2.7277	2.1678	1.0888	3.3250	2.2278	3.3785	1.7606	3.6888		4.2135	2.7651	4.2559	2.4560	3.8408
H10	2.7277	2.1678	3.3250	1.0888	3.3785	2.2278	3.6888	1.7606	4.2135		4.2559	2.7651	3.8408	2.4560
H11	4.5148	3.3673	2.2010	3.3851	1.0891	2.2026	2.4481	3.8889	2.7651	4.2559		2.6708	1.7603	2.4575
H12	4.5148	3.3673	3.3851	2.2010	2.2026	1.0891	3.8889	2.4481	4.2559	2.7651	2.6708		2.4575	1.7603
H13	3.9436	2.8566	2.1601	2.7740	1.0924	2.1628	3.0524	2.7868	2.4560	3.8408	1.7603	2.4575		3.0518
H14	3.9436	2.8566	2.7740	2.1601	2.1628	1.0924	2.7868	3.0524	3.8408	2.4560	2.4575	1.7603	3.0518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.772	O1	C2	C4	125.772
C2	C3	C5	104.326	C2	C3	H7	107.437
C2	C3	H9	110.783	C2	C4	C6	104.326
C2	C4	H8	107.437	C2	C4	H10	110.783
C3	C2	C4	108.457	C3	C5	C6	103.634
C3	C5	H11	113.354	C3	C5	H13	109.860
C4	C6	C5	103.634	C4	C6	H12	113.354
C4	C6	H14	109.860	C5	C3	H7	110.899
C5	C3	H9	115.612	C5	C6	H12	112.865
C5	C6	H14	109.478	C6	C4	H8	110.899
C6	C4	H10	115.612	C6	C5	H11	112.865
C6	C5	H13	109.478	H7	C3	H9	107.524
H8	C4	H10	107.524	H11	C5	H13	107.595
H12	C6	H14	107.595

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)