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	hartrees
Energy at 0K	-267.938909
Energy at 298.15K	-267.948552
HF Energy	-267.364051
Nuclear repulsion energy	232.260192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3012	8.14
2	A	3158	3004	6.82
3	A	3102	2951	15.94
4	A	3092	2941	5.71
5	A	1679	1597	74.92
6	A	1592	1515	0.73
7	A	1549	1474	0.32
8	A	1402	1334	0.07
9	A	1357	1291	6.74
10	A	1281	1219	0.08
11	A	1206	1147	0.00
12	A	1043	992	1.50
13	A	1021	971	0.07
14	A	892	848	0.46
15	A	821	781	0.02
16	A	708	674	2.16
17	A	571	544	2.41
18	A	240	228	0.04
19	B	3174	3019	28.82
20	B	3160	3006	12.46
21	B	3105	2954	22.26
22	B	3091	2940	7.01
23	B	1585	1508	6.06
24	B	1549	1474	17.95
25	B	1398	1330	0.27
26	B	1360	1294	0.75
27	B	1298	1235	0.18
28	B	1222	1162	0.06
29	B	1120	1066	69.42
30	B	983	935	12.93
31	B	958	911	7.22
32	B	862	820	16.66
33	B	592	564	2.42
34	B	479	456	0.20
35	B	447	425	5.31
36	B	88	84	3.42

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.177
C2	0.000	0.000	0.933
C3	0.000	1.258	0.022
C4	0.000	-1.258	0.022
C5	0.319	0.714	-1.395
C6	-0.319	-0.714	-1.395
H7	-1.007	1.698	0.046
H8	1.007	-1.698	0.046
H9	0.711	2.000	0.396
H10	-0.711	-2.000	0.396
H11	-0.079	1.349	-2.191
H12	0.079	-1.349	-2.191
H13	1.404	0.625	-1.523
H14	-1.404	-0.625	-1.523

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2444	2.4952	2.4952	3.6564	3.6564	2.9042	2.9042	2.7707	2.7707	4.5726	4.5726	4.0062	4.0062
C2	1.2444		1.5529	1.5529	2.4552	2.4552	2.1634	2.1634	2.1893	2.1893	3.4036	3.4036	2.8965	2.8965
C3	2.4952	1.5529		2.5160	1.5507	2.4493	1.0986	3.1224	1.0937	3.3556	2.2168	3.4207	2.1812	2.8113
C4	2.4952	1.5529	2.5160		2.4493	1.5507	3.1224	1.0986	3.3556	1.0937	3.4207	2.2168	2.8113	2.1812
C5	3.6564	2.4552	1.5507	2.4493		1.5642	2.1908	2.8926	2.2393	3.4109	1.0932	2.2245	1.0962	2.1855
C6	3.6564	2.4552	2.4493	1.5507	1.5642		2.8926	2.1908	3.4109	2.2393	2.2245	1.0932	2.1855	1.0962
H7	2.9042	2.1634	1.0986	3.1224	2.1908	2.8926		3.9471	1.7789	3.7257	2.4475	3.9326	3.0694	2.8311
H8	2.9042	2.1634	3.1224	1.0986	2.8926	2.1908	3.9471		3.7257	1.7789	3.9326	2.4475	2.8311	3.0694
H9	2.7707	2.1893	1.0937	3.3556	2.2393	3.4109	1.7789	3.7257		4.2452	2.7827	4.2789	2.4600	3.8789
H10	2.7707	2.1893	3.3556	1.0937	3.4109	2.2393	3.7257	1.7789	4.2452		4.2789	2.7827	3.8789	2.4600
H11	4.5726	3.4036	2.2168	3.4207	1.0932	2.2245	2.4475	3.9326	2.7827	4.2789		2.7021	1.7798	2.4697
H12	4.5726	3.4036	3.4207	2.2168	2.2245	1.0932	3.9326	2.4475	4.2789	2.7827	2.7021		2.4697	1.7798
H13	4.0062	2.8965	2.1812	2.8113	1.0962	2.1855	3.0694	2.8311	2.4600	3.8789	1.7798	2.4697		3.0732
H14	4.0062	2.8965	2.8113	2.1812	2.1855	1.0962	2.8311	3.0694	3.8789	2.4600	2.4697	1.7798	3.0732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.894	O1	C2	C4	125.894
C2	C3	C5	104.574	C2	C3	H7	108.129
C2	C3	H9	110.428	C2	C4	C6	104.574
C2	C4	H8	108.129	C2	C4	H10	110.428
C3	C2	C4	108.213	C3	C5	C6	103.684
C3	C5	H11	112.815	C3	C5	H13	109.789
C4	C6	C5	103.684	C4	C6	H12	112.815
C4	C6	H14	109.789	C5	C3	H7	110.404
C5	C3	H9	114.629	C5	C6	H12	112.463
C5	C6	H14	109.204	C6	C4	H8	110.404
C6	C4	H10	114.629	C6	C5	H11	112.463
C6	C5	H13	109.204	H7	C3	H9	108.475
H8	C4	H10	108.475	H11	C5	H13	108.765
H12	C6	H14	108.765

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)