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	hartrees
Energy at 0K	-269.950658
Energy at 298.15K	-269.960374
HF Energy	-268.893804
Nuclear repulsion energy	236.720347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3008	4.24
2	A	3189	2998	9.09
3	A	3125	2937	16.69
4	A	3115	2928	3.79
5	A	1830	1720	150.83
6	A	1541	1449	0.98
7	A	1481	1392	0.03
8	A	1371	1289	0.50
9	A	1332	1252	2.25
10	A	1251	1176	0.07
11	A	1197	1125	0.03
12	A	1069	1004	0.70
13	A	984	925	0.24
14	A	941	884	0.42
15	A	842	791	0.58
16	A	730	686	1.52
17	A	561	527	4.02
18	A	266	250	0.08
19	B	3203	3010	15.56
20	B	3194	3002	12.99
21	B	3128	2940	22.20
22	B	3115	2928	3.22
23	B	1528	1436	5.08
24	B	1482	1393	17.91
25	B	1361	1279	2.37
26	B	1332	1252	6.51
27	B	1276	1199	5.96
28	B	1192	1120	42.15
29	B	1185	1114	19.41
30	B	1001	941	9.85
31	B	942	885	0.68
32	B	871	818	10.23
33	B	589	553	2.42
34	B	479	451	3.84
35	B	457	429	4.25
36	B	93	87	4.05

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.124
C2	0.000	0.000	0.917
C3	0.000	1.232	0.021
C4	0.000	-1.232	0.021
C5	0.332	0.690	-1.363
C6	-0.332	-0.690	-1.363
H7	-1.014	1.641	0.040
H8	1.014	-1.641	0.040
H9	0.671	1.995	0.409
H10	-0.671	-1.995	0.409
H11	-0.016	1.330	-2.172
H12	0.016	-1.330	-2.172
H13	1.412	0.575	-1.470
H14	-1.412	-0.575	-1.470

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2074	2.4370	2.4370	3.5706	3.5706	2.8394	2.8394	2.7154	2.7154	4.4973	4.4973	3.9040	3.9040
C2	1.2074		1.5229	1.5229	2.4052	2.4052	2.1185	2.1185	2.1656	2.1656	3.3629	3.3629	2.8320	2.8320
C3	2.4370	1.5229		2.4641	1.5236	2.3922	1.0935	3.0466	1.0880	3.3192	2.1956	3.3729	2.1564	2.7355
C4	2.4370	1.5229	2.4641		2.3922	1.5236	3.0466	1.0935	3.3192	1.0880	3.3729	2.1956	2.7355	2.1564
C5	3.5706	2.4052	1.5236	2.3922		1.5318	2.1647	2.8053	2.2271	3.3705	1.0882	2.1992	1.0916	2.1573
C6	3.5706	2.4052	2.3922	1.5236	1.5318		2.8053	2.1647	3.3705	2.2271	2.1992	1.0882	2.1573	1.0916
H7	2.8394	2.1185	1.0935	3.0466	2.1647	2.8053		3.8577	1.7614	3.6708	2.4471	3.8447	3.0502	2.7108
H8	2.8394	2.1185	3.0466	1.0935	2.8053	2.1647	3.8577		3.6708	1.7614	3.8447	2.4471	2.7108	3.0502
H9	2.7154	2.1656	1.0880	3.3192	2.2271	3.3705	1.7614	3.6708		4.2106	2.7524	4.2604	2.4692	3.8050
H10	2.7154	2.1656	3.3192	1.0880	3.3705	2.2271	3.6708	1.7614	4.2106		4.2604	2.7524	3.8050	2.4692
H11	4.4973	3.3629	2.1956	3.3729	1.0882	2.1992	2.4471	3.8447	2.7524	4.2604		2.6607	1.7612	2.4643
H12	4.4973	3.3629	3.3729	2.1956	2.1992	1.0882	3.8447	2.4471	4.2604	2.7524	2.6607		2.4643	1.7612
H13	3.9040	2.8320	2.1564	2.7355	1.0916	2.1573	3.0502	2.7108	2.4692	3.8050	1.7612	2.4643		3.0494
H14	3.9040	2.8320	2.7355	2.1564	2.1573	1.0916	2.7108	3.0502	3.8050	2.4692	2.4643	1.7612	3.0494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.003	O1	C2	C4	126.003
C2	C3	C5	104.276	C2	C3	H7	106.987
C2	C3	H9	110.986	C2	C4	C6	104.276
C2	C4	H8	106.987	C2	C4	H10	110.986
C3	C2	C4	107.993	C3	C5	C6	103.064
C3	C5	H11	113.366	C3	C5	H13	109.993
C4	C6	C5	103.064	C4	C6	H12	113.366
C4	C6	H14	109.993	C5	C3	H7	110.536
C5	C3	H9	116.029	C5	C6	H12	113.056
C5	C6	H14	109.491	C6	C4	H8	110.536
C6	C4	H10	116.029	C6	C5	H11	113.056
C6	C5	H13	109.491	H7	C3	H9	107.689
H8	C4	H10	107.689	H11	C5	H13	107.799
H12	C6	H14	107.799

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2=FULL/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)