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	hartrees
Energy at 0K	-265.874193
Energy at 298.15K	-265.883612
HF Energy	-265.540013
Nuclear repulsion energy	229.536481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3528	3136	0.92
2	A	3517	3126
3	A	3414	3035	3.21
4	A	3401	3023	2.47
5	A	1787	1589	16.93
6	A	1726	1534	0.28
7	A	1693	1505	0.21
8	A	1527	1358	3.27
9	A	1479	1314	0.22
10	A	1373	1220	0.37
11	A	1326	1178	0.14
12	A	1170	1040	0.56
13	A	1102	980	0.03
14	A	1002	891	0.00
15	A	888	790	0.00
16	A	799	710	1.48
17	A	602	535	0.02
18	A	220	196	0.00
19	B	3533	3141	7.07
20	B	3517	3127	1.54
21	B	3411	3032	3.96
22	B	3400	3022	0.80
23	B	1714	1524	0.04
24	B	1694	1506	1.45
25	B	1515	1346	6.19
26	B	1457	1295	1.33
27	B	1398	1243	0.16
28	B	1272	1131	1.31
29	B	1250	1111	54.32
30	B	1086	965	5.62
31	B	1033	918	0.48
32	B	922	819	3.97
33	B	619	550	1.70
34	B	469	417	5.43
35	B	455	404	0.89
36	B	88	78	1.27

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.207
C2	0.000	0.000	0.950
C3	0.000	1.279	0.021
C4	0.000	-1.279	0.021
C5	0.294	0.727	-1.408
C6	-0.294	-0.727	-1.408
H7	-0.999	1.755	0.062
H8	0.999	-1.755	0.062
H9	0.744	2.023	0.361
H10	-0.744	-2.023	0.361
H11	-0.151	1.353	-2.202
H12	0.151	-1.353	-2.202
H13	1.387	0.685	-1.578
H14	-1.387	-0.685	-1.578

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2579	2.5329	2.5329	3.6997	3.6997	2.9465	2.9465	2.8379	2.8379	4.6151	4.6151	4.0888	4.0888
C2	1.2579		1.5804	1.5804	2.4847	2.4847	2.2060	2.2060	2.2340	2.2340	3.4332	3.4332	2.9628	2.9628
C3	2.5329	1.5804		2.5579	1.5605	2.4804	1.1071	3.1946	1.1054	3.4014	2.2298	3.4488	2.1980	2.8872
C4	2.5329	1.5804	2.5579		2.4804	1.5605	3.1946	1.1071	3.4014	1.1054	3.4488	2.2298	2.8872	2.1980
C5	3.6997	2.4847	1.5605	2.4804		1.5680	2.2116	2.9693	2.2388	3.4303	1.1051	2.2307	1.1059	2.2016
C6	3.6997	2.4847	2.4804	1.5605	1.5680		2.9693	2.2116	3.4303	2.2388	2.2307	1.1051	2.2016	1.1059
H7	2.9465	2.2060	1.1071	3.1946	2.2116	2.9693		4.0389	1.7881	3.7983	2.4508	4.0136	3.0857	2.9654
H8	2.9465	2.2060	3.1946	1.1071	2.9693	2.2116	4.0389		3.7983	1.7881	4.0136	2.4508	2.9654	3.0857
H9	2.8379	2.2340	1.1054	3.4014	2.2388	3.4303	1.7881	3.7983		4.3102	2.7963	4.2799	2.4414	3.9533
H10	2.8379	2.2340	3.4014	1.1054	3.4303	2.2388	3.7983	1.7881	4.3102		4.2799	2.7963	3.9533	2.4414
H11	4.6151	3.4332	2.2298	3.4488	1.1051	2.2307	2.4508	4.0136	2.7963	4.2799		2.7229	1.7888	2.4639
H12	4.6151	3.4332	3.4488	2.2298	2.2307	1.1051	4.0136	2.4508	4.2799	2.7963	2.7229		2.4639	1.7888
H13	4.0888	2.9628	2.1980	2.8872	1.1059	2.2016	3.0857	2.9654	2.4414	3.9533	1.7888	2.4639		3.0930
H14	4.0888	2.9628	2.8872	2.1980	2.2016	1.1059	2.9654	3.0857	3.9533	2.4414	2.4639	1.7888	3.0930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.973	O1	C2	C4	125.973
C2	C3	C5	104.574	C2	C3	H7	109.068
C2	C3	H9	111.335	C2	C4	C6	104.574
C2	C4	H8	109.068	C2	C4	H10	111.335
C3	C2	C4	108.053	C3	C5	C6	104.903
C3	C5	H11	112.425	C3	C5	H13	109.872
C4	C6	C5	104.903	C4	C6	H12	112.425
C4	C6	H14	109.872	C5	C3	H7	110.860
C5	C3	H9	113.127	C5	C6	H12	111.965
C5	C6	H14	109.634	C6	C4	H8	110.860
C6	C4	H10	113.127	C6	C5	H11	111.965
C6	C5	H13	109.634	H7	C3	H9	107.835
H8	C4	H10	107.835	H11	C5	H13	108.012
H12	C6	H14	108.012

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)