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	hartrees
Energy at 0K	-269.775293
Energy at 298.15K	-269.785006
HF Energy	-268.876902
Nuclear repulsion energy	235.837710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3007	5.34
2	A	3206	2996	12.93
3	A	3139	2933	20.37
4	A	3132	2927	5.07
5	A	1821	1702	136.26
6	A	1564	1462	0.65
7	A	1507	1409	0.00
8	A	1389	1298	0.47
9	A	1348	1259	1.54
10	A	1260	1177	0.00
11	A	1211	1131	0.08
12	A	1071	1001	0.73
13	A	989	924	0.19
14	A	935	874	0.30
15	A	844	789	0.57
16	A	734	686	1.58
17	A	572	535	3.70
18	A	253	237	0.08
19	B	3220	3009	25.98
20	B	3211	3001	18.87
21	B	3142	2936	29.21
22	B	3132	2927	6.84
23	B	1551	1449	4.45
24	B	1509	1410	15.88
25	B	1383	1293	3.04
26	B	1340	1252	8.97
27	B	1288	1204	4.23
28	B	1202	1123	63.65
29	B	1190	1112	2.63
30	B	1002	936	9.52
31	B	949	887	0.62
32	B	876	818	8.78
33	B	593	554	2.03
34	B	475	444	4.45
35	B	455	425	4.34
36	B	98	91	4.36

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.136
C2	0.000	0.000	0.915
C3	0.000	1.238	0.023
C4	0.000	-1.238	0.023
C5	0.318	0.699	-1.370
C6	-0.318	-0.699	-1.370
H7	-1.006	1.664	0.055
H8	1.006	-1.664	0.055
H9	0.687	1.990	0.405
H10	-0.687	-1.990	0.405
H11	-0.053	1.333	-2.173
H12	0.053	-1.333	-2.173
H13	1.398	0.607	-1.495
H14	-1.398	-0.607	-1.495

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2205	2.4486	2.4486	3.5891	3.5891	2.8475	2.8475	2.7250	2.7250	4.5105	4.5105	3.9374	3.9374
C2	1.2205		1.5258	1.5258	2.4111	2.4111	2.1259	2.1259	2.1658	2.1658	3.3640	3.3640	2.8515	2.8515
C3	2.4486	1.5258		2.4754	1.5273	2.4069	1.0929	3.0710	1.0877	3.3217	2.1988	3.3812	2.1576	2.7680
C4	2.4486	1.5258	2.4754		2.4069	1.5273	3.0710	1.0929	3.3217	1.0877	3.3812	2.1988	2.7680	2.1576
C5	3.5891	2.4111	1.5273	2.4069		1.5357	2.1714	2.8440	2.2258	3.3750	1.0880	2.2005	1.0913	2.1601
C6	3.5891	2.4111	2.4069	1.5273	1.5357		2.8440	2.1714	3.3750	2.2258	2.2005	1.0880	2.1601	1.0913
H7	2.8475	2.1259	1.0929	3.0710	2.1714	2.8440		3.8884	1.7590	3.6840	2.4460	3.8815	3.0492	2.7772
H8	2.8475	2.1259	3.0710	1.0929	2.8440	2.1714	3.8884		3.6840	1.7590	3.8815	2.4460	2.7772	3.0492
H9	2.7250	2.1658	1.0877	3.3217	2.2258	3.3750	1.7590	3.6840		4.2098	2.7616	4.2529	2.4548	3.8340
H10	2.7250	2.1658	3.3217	1.0877	3.3750	2.2258	3.6840	1.7590	4.2098		4.2529	2.7616	3.8340	2.4548
H11	4.5105	3.3640	2.1988	3.3812	1.0880	2.2005	2.4460	3.8815	2.7616	4.2529		2.6675	1.7587	2.4561
H12	4.5105	3.3640	3.3812	2.1988	2.2005	1.0880	3.8815	2.4460	4.2529	2.7616	2.6675		2.4561	1.7587
H13	3.9374	2.8515	2.1576	2.7680	1.0913	2.1601	3.0492	2.7772	2.4548	3.8340	1.7587	2.4561		3.0485
H14	3.9374	2.8515	2.7680	2.1576	2.1601	1.0913	2.7772	3.0492	3.8340	2.4548	2.4561	1.7587	3.0485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.788	O1	C2	C4	125.788
C2	C3	C5	104.322	C2	C3	H7	107.394
C2	C3	H9	110.817	C2	C4	C6	104.322
C2	C4	H8	107.394	C2	C4	H10	110.817
C3	C2	C4	108.425	C3	C5	C6	103.590
C3	C5	H11	113.374	C3	C5	H13	109.851
C4	C6	C5	103.590	C4	C6	H12	113.374
C4	C6	H14	109.851	C5	C3	H7	110.850
C5	C3	H9	115.654	C5	C6	H12	112.899
C5	C6	H14	109.460	C6	C4	H8	110.850
C6	C4	H10	115.654	C6	C5	H11	112.899
C6	C5	H13	109.460	H7	C3	H9	107.537
H8	C4	H10	107.537	H11	C5	H13	107.608
H12	C6	H14	107.608

All results from a given calculation for C₅H₈O (Cyclopentanone)

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

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)