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	hartrees
Energy at 0K	-269.327106
Energy at 298.15K	-269.336676
HF Energy	-268.775690
Nuclear repulsion energy	230.111174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3005	12.65
2	A	3112	2997	11.70
3	A	3049	2936	27.50
4	A	3038	2926	15.06
5	A	1613	1553	110.15
6	A	1535	1478	2.19
7	A	1497	1441	0.58
8	A	1380	1329	0.07
9	A	1345	1295	2.85
10	A	1249	1202	0.30
11	A	1195	1151	0.27
12	A	1057	1018	1.35
13	A	1003	966	0.67
14	A	892	859	1.15
15	A	830	800	0.07
16	A	724	697	1.79
17	A	571	550	3.36
18	A	216	208	0.01
19	B	3130	3014	63.02
20	B	3114	2999	21.38
21	B	3046	2934	40.10
22	B	3036	2924	20.84
23	B	1526	1470	6.97
24	B	1497	1442	25.23
25	B	1380	1329	0.59
26	B	1333	1283	2.64
27	B	1275	1228	0.23
28	B	1186	1143	3.52
29	B	1168	1125	66.31
30	B	982	946	23.05
31	B	945	910	2.08
32	B	864	832	9.99
33	B	588	566	2.03
34	B	462	445	1.96
35	B	443	427	7.22
36	B	91	87	5.43

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.195
C2	0.000	0.000	0.929
C3	0.000	1.269	0.031
C4	0.000	-1.269	0.031
C5	0.296	0.732	-1.410
C6	-0.296	-0.732	-1.410
H7	-1.006	1.731	0.085
H8	1.006	-1.731	0.085
H9	0.732	2.007	0.404
H10	-0.732	-2.007	0.404
H11	-0.155	1.362	-2.197
H12	0.155	-1.362	-2.197
H13	1.389	0.692	-1.584
H14	-1.389	-0.692	-1.584

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2666	2.5089	2.5089	3.6911	3.6911	2.9094	2.9094	2.7874	2.7874	4.6008	4.6008	4.0853	4.0853
C2	1.2666		1.5545	1.5545	2.4687	2.4687	2.1730	2.1730	2.1993	2.1993	3.4127	3.4127	2.9531	2.9531
C3	2.5089	1.5545		2.5381	1.5667	2.4835	1.1084	3.1649	1.1041	3.3771	2.2349	3.4510	2.2068	2.8952
C4	2.5089	1.5545	2.5381		2.4835	1.5667	3.1649	1.1084	3.3771	1.1041	3.4510	2.2349	2.8952	2.2068
C5	3.6911	2.4687	1.5667	2.4835		1.5786	2.2205	2.9671	2.2602	3.4420	1.1041	2.2409	1.1070	2.2128
C6	3.6911	2.4687	2.4835	1.5667	1.5786		2.9671	2.2205	3.4420	2.2602	2.2409	1.1041	2.2128	1.1070
H7	2.9094	2.1730	1.1084	3.1649	2.2205	2.9671		4.0046	1.7885	3.7614	2.4626	4.0149	3.0983	2.9668
H8	2.9094	2.1730	3.1649	1.1084	2.9671	2.2205	4.0046		3.7614	1.7885	4.0149	2.4626	2.9668	3.0983
H9	2.7874	2.1993	1.1041	3.3771	2.2602	3.4420	1.7885	3.7614		4.2718	2.8223	4.2948	2.4723	3.9664
H10	2.7874	2.1993	3.3771	1.1041	3.4420	2.2602	3.7614	1.7885	4.2718		4.2948	2.8223	3.9664	2.4723
H11	4.6008	3.4127	2.2349	3.4510	1.1041	2.2409	2.4626	4.0149	2.8223	4.2948		2.7418	1.7908	2.4735
H12	4.6008	3.4127	3.4510	2.2349	2.2409	1.1041	4.0149	2.4626	4.2948	2.8223	2.7418		2.4735	1.7908
H13	4.0853	2.9531	2.2068	2.8952	1.1070	2.2128	3.0983	2.9668	2.4723	3.9664	1.7908	2.4735		3.1035
H14	4.0853	2.9531	2.8952	2.2068	2.2128	1.1070	2.9668	3.0983	3.9664	2.4723	2.4735	1.7908	3.1035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.275	O1	C2	C4	125.275
C2	C3	C5	104.552	C2	C3	H7	108.209
C2	C3	H9	110.495	C2	C4	C6	104.552
C2	C4	H8	108.209	C2	C4	H10	110.495
C3	C2	C4	109.450	C3	C5	C6	104.298
C3	C5	H11	112.451	C3	C5	H13	110.068
C4	C6	C5	104.298	C4	C6	H12	112.451
C4	C6	H14	110.068	C5	C3	H7	111.048
C5	C3	H9	114.505	C5	C6	H12	112.086
C5	C6	H14	109.718	C6	C4	H8	111.048
C6	C4	H10	114.505	C6	C5	H11	112.086
C6	C5	H13	109.718	H7	C3	H9	107.875
H8	C4	H10	107.875	H11	C5	H13	108.181
H12	C6	H14	108.181

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)