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	hartrees
Energy at 0K	-269.961619
Energy at 298.15K	-269.971308
HF Energy	-268.929612
Nuclear repulsion energy	235.716288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3007	6.17
2	A	3157	2995	14.59
3	A	3090	2932	21.69
4	A	3085	2926	3.05
5	A	1812	1718	156.40
6	A	1524	1446	1.47
7	A	1466	1391	0.08
8	A	1364	1294	0.19
9	A	1322	1254	2.85
10	A	1240	1176	0.12
11	A	1191	1130	0.07
12	A	1061	1006	0.83
13	A	972	922	0.26
14	A	928	880	0.48
15	A	834	791	0.91
16	A	722	685	1.41
17	A	559	531	3.89
18	A	258	245	0.13
19	B	3172	3009	25.61
20	B	3163	3000	21.81
21	B	3094	2935	32.33
22	B	3085	2926	7.95
23	B	1509	1432	5.72
24	B	1467	1392	19.42
25	B	1357	1287	1.47
26	B	1319	1251	10.68
27	B	1267	1201	7.48
28	B	1181	1120	54.26
29	B	1170	1110	7.92
30	B	991	941	12.23
31	B	933	885	0.51
32	B	863	819	9.46
33	B	585	555	1.92
34	B	474	450	5.12
35	B	451	428	3.29
36	B	97	92	3.90

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.132
C2	0.000	0.000	0.921
C3	0.000	1.238	0.023
C4	0.000	-1.238	0.023
C5	0.324	0.698	-1.371
C6	-0.324	-0.698	-1.371
H7	-1.015	1.655	0.051
H8	1.015	-1.655	0.051
H9	0.684	1.996	0.411
H10	-0.684	-1.996	0.411
H11	-0.040	1.336	-2.179
H12	0.040	-1.336	-2.179
H13	1.409	0.594	-1.486
H14	-1.409	-0.594	-1.486

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2110	2.4450	2.4450	3.5860	3.5860	2.8459	2.8459	2.7230	2.7230	4.5131	4.5131	3.9272	3.9272
C2	1.2110		1.5291	1.5291	2.4172	2.4172	2.1275	2.1275	2.1710	2.1710	3.3756	3.3756	2.8511	2.8511
C3	2.4450	1.5291		2.4762	1.5300	2.4076	1.0976	3.0662	1.0920	3.3286	2.2047	3.3882	2.1628	2.7602
C4	2.4450	1.5291	2.4762		2.4076	1.5300	3.0662	1.0976	3.3286	1.0920	3.3882	2.2047	2.7602	2.1628
C5	3.5860	2.4172	1.5300	2.4076		1.5389	2.1752	2.8346	2.2338	3.3836	1.0923	2.2073	1.0960	2.1648
C6	3.5860	2.4172	2.4076	1.5300	1.5389		2.8346	2.1752	3.3836	2.2338	2.2073	1.0923	2.1648	1.0960
H7	2.8459	2.1275	1.0976	3.0662	2.1752	2.8346		3.8831	1.7695	3.6842	2.4545	3.8773	3.0600	2.7521
H8	2.8459	2.1275	3.0662	1.0976	2.8346	2.1752	3.8831		3.6842	1.7695	3.8773	2.4545	2.7521	3.0600
H9	2.7230	2.1710	1.0920	3.3286	2.2338	3.3836	1.7695	3.6842		4.2205	2.7685	4.2695	2.4677	3.8322
H10	2.7230	2.1710	3.3286	1.0920	3.3836	2.2338	3.6842	1.7695	4.2205		4.2695	2.7685	3.8322	2.4677
H11	4.5131	3.3756	2.2047	3.3882	1.0923	2.2073	2.4545	3.8773	2.7685	4.2695		2.6741	1.7696	2.4664
H12	4.5131	3.3756	3.3882	2.2047	2.2073	1.0923	3.8773	2.4545	4.2695	2.7685	2.6741		2.4664	1.7696
H13	3.9272	2.8511	2.1628	2.7602	1.0960	2.1648	3.0600	2.7521	2.4677	3.8322	1.7696	2.4664		3.0586
H14	3.9272	2.8511	2.7602	2.1628	2.1648	1.0960	2.7521	3.0600	3.8322	2.4677	2.4664	1.7696	3.0586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.933	O1	C2	C4	125.933
C2	C3	C5	104.406	C2	C3	H7	107.031
C2	C3	H9	110.738	C2	C4	C6	104.406
C2	C4	H8	107.031	C2	C4	H10	110.738
C3	C2	C4	108.134	C3	C5	C6	103.354
C3	C5	H11	113.389	C3	C5	H13	109.795
C4	C6	C5	103.354	C4	C6	H12	113.389
C4	C6	H14	109.795	C5	C3	H7	110.674
C5	C3	H9	115.838	C5	C6	H12	112.948
C5	C6	H14	109.342	C6	C4	H8	110.674
C6	C4	H10	115.838	C6	C5	H11	112.948
C6	C5	H13	109.342	H7	C3	H9	107.826
H8	C4	H10	107.826	H11	C5	H13	107.925
H12	C6	H14	107.925

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)